name stringlengths 6 20 | split stringclasses 1 value | dataset stringclasses 2 values | spec stringlengths 6 20 | ionization stringclasses 2 values | formula stringlengths 4 17 | smiles stringlengths 5 255 | inchikey stringlengths 14 27 | instrument stringclasses 7 values | fragments listlengths 0 60 | mzs listlengths 0 60 | intens listlengths 0 60 | __index_level_0__ int64 0 231k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MassSpecGymID0000001 | train | MassSpecGym | MassSpecGymID0000001 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | Orbitrap | [
"C6H4O3",
"C14H15NO3",
"C7H8NO3",
"C13H12O",
"C7H6",
"C14H12O3",
"C7H7NO3",
"C13H13NO"
] | [
125.0233,
246.1125,
155.0577,
185.0961,
91.0542,
229.0859,
154.0499,
200.107
] | [
1,
0.8571666901686829,
0.5961168973912376,
0.5910578223400392,
0.4952224199743437,
0.3770174294938394,
0.2829842399853392,
0.21223817998900443
] | 0 |
MassSpecGymID0000002 | train | MassSpecGym | MassSpecGymID0000002 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | Orbitrap | [
"C14H15NO3",
"C6H4O3",
"C7H6",
"C14H12O3",
"C13H12O",
"C7H8NO3"
] | [
246.1125,
125.0233,
91.0542,
229.0859,
185.0961,
155.0577
] | [
1,
0.5303595773447306,
0.3148000938676784,
0.2721655269759087,
0.2550785468538369,
0.20010007506255473
] | 1 |
MassSpecGymID0000003 | train | MassSpecGym | MassSpecGymID0000003 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | Orbitrap | [
"C6H4O3",
"C7H8NO3",
"C7H6",
"C13H12O",
"C14H15NO3",
"C7H7NO3",
"C14H12O3",
"C13H13NO",
"C12H9O",
"C12H8",
"C6H6O3",
"C4H4O"
] | [
125.0233,
155.0577,
91.0542,
185.0961,
246.1125,
154.0499,
229.0859,
200.107,
170.0726,
153.0699,
127.039,
69.0343
] | [
1,
0.8418483881963003,
0.5606374178685493,
0.5588490961899396,
0.3551424026022887,
0.29340430481860025,
0.2829842399853392,
0.2684624220856097,
0.24302069677099328,
0.20258588559186702,
0.19503342800155576,
0.18448315379468674
] | 2 |
MassSpecGymID0000004 | train | MassSpecGym | MassSpecGymID0000004 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | Orbitrap | [
"C7H8NO3",
"C6H4O3",
"C7H6",
"C6H5NO3",
"C4H4O",
"C12H9O",
"C12H8",
"C13H12O",
"C6H6O3",
"C8H9N",
"C13H13NO",
"C6H6O2",
"C7H7NO3",
"C12H9N",
"C9H6O",
"C6H7NO",
"C5H5NO2",
"C11H8",
"C6H7NO2",
"C12H8O"
] | [
155.0577,
125.0233,
91.0542,
140.0342,
69.0343,
170.0726,
153.0699,
185.0961,
127.039,
120.0808,
200.107,
111.0441,
154.0499,
168.0808,
131.0491,
110.06,
112.0393,
141.0699,
126.055,
169.0648
] | [
1,
0.9332046243299863,
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0.3508890467414495,
0.3318284347522227,
0.3083749261776889,
0.30674760650100286,
0.27762758702455537,
0.23249527748763857,
0.22371868507134143,
0.2191986497404764,
0.21223817998900443,
0.20010007506255473,
... | 3 |
MassSpecGymID0000005 | train | MassSpecGym | MassSpecGymID0000005 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | Orbitrap | [
"C14H15NO3",
"C6H4O3",
"C7H6",
"C14H12O3",
"C16H17NO4",
"C13H12O"
] | [
246.1125,
125.0233,
91.0542,
229.0859,
288.123,
185.0961
] | [
1,
0.429166848887684,
0.2794245480949698,
0.2550785468538369,
0.2511236011669613,
0.18717648098795703
] | 4 |
MassSpecGymID0000006 | train | MassSpecGym | MassSpecGymID0000006 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | Orbitrap | [
"C7H8NO3",
"C6H4O3",
"C7H6",
"C6H5NO3",
"C4H4O",
"C12H9O",
"C12H8",
"C13H12O",
"C6H6O3",
"C8H9N",
"C13H13NO",
"C6H6O2",
"C7H7NO3",
"C12H9N",
"C9H6O",
"C6H7NO",
"C5H5NO2",
"C11H8",
"C6H7NO2",
"C12H8O"
] | [
155.0577,
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91.0542,
140.0342,
69.0343,
170.0726,
153.0699,
185.0961,
127.039,
120.0808,
200.107,
111.0441,
154.0499,
168.0808,
131.0491,
110.06,
112.0393,
141.0699,
126.055,
169.0648
] | [
1,
0.9335185857817722,
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0.23617878820927166,
0.22736435516588785,
0.2234688345161356,
0.21460969223220092,
0.204599975562070... | 5 |
MassSpecGymID0000007 | train | MassSpecGym | MassSpecGymID0000007 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | Orbitrap | [
"C6H4O3",
"C7H8NO3",
"C7H6",
"C13H12O",
"C14H15NO3",
"C7H7NO3",
"C14H12O3",
"C13H13NO",
"C12H9O",
"C12H8",
"C6H6O3",
"C4H4O"
] | [
125.0233,
155.0577,
91.0542,
185.0961,
246.1125,
154.0499,
229.0859,
200.107,
170.0726,
153.0699,
127.039,
69.0343
] | [
1,
0.8422068095188971,
0.5620119482715648,
0.560298777439323,
0.35670147182202655,
0.29638117349116494,
0.28625935792564056,
0.27087153781820633,
0.24633712671864952,
0.20513198190433396,
0.19816816091390665,
0.1876758641914298
] | 6 |
MassSpecGymID0000008 | train | MassSpecGym | MassSpecGymID0000008 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | Orbitrap | [
"C6H4O3",
"C14H15NO3",
"C7H8NO3",
"C13H12O",
"C7H6",
"C14H12O3",
"C7H7NO3",
"C13H13NO"
] | [
125.0233,
246.1125,
155.0577,
185.0961,
91.0542,
229.0859,
154.0499,
200.107
] | [
1,
0.8574638068163577,
0.5967532739750994,
0.5920638394632796,
0.49672960451336096,
0.3792099418527948,
0.2859203560434269,
0.21510190608174537
] | 7 |
MassSpecGymID0000009 | train | MassSpecGym | MassSpecGymID0000009 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | Orbitrap | [
"C14H15NO3",
"C6H4O3",
"C7H6",
"C14H12O3",
"C13H12O",
"C7H8NO3"
] | [
246.1125,
125.0233,
91.0542,
229.0859,
185.0961,
155.0577
] | [
1,
0.5312270418568693,
0.31672740645545655,
0.2746326273405984,
0.2581839654200082,
0.20322312860498926
] | 8 |
MassSpecGymID0000010 | train | MassSpecGym | MassSpecGymID0000010 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | Orbitrap | [
"C14H15NO3",
"C6H4O3",
"C7H6",
"C14H12O3",
"C16H17NO4",
"C13H12O"
] | [
246.1125,
125.0233,
91.0542,
229.0859,
288.123,
185.0961
] | [
1,
0.43117418753909653,
0.2827131762051426,
0.25822478579718094,
0.25408439542797584,
0.19149336803137595
] | 9 |
MassSpecGymID0000011 | train | MassSpecGym | MassSpecGymID0000011 | [M+H]+ | C16H17NO4 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | QTOF | [
"C7H8NO3",
"C6H4O3",
"C13H12O",
"C6H5NO3",
"C7H7NO3",
"C12H8O4",
"C12H8",
"C12H9O",
"C5H5NO2",
"C12H7",
"C13H13NO",
"C8H9N",
"C11H7O",
"C14H6N",
"C6H6O3",
"C7H4O4",
"C9H11O3",
"C16H6NO2",
"C16H6N",
"C6H7NO2",
"C11H9",
"C14H15NO3",
"C11H8",
"C14H12O3"
] | [
155.058426,
125.023605,
185.0979,
140.034271,
154.051117,
217.05011,
153.07019,
170.073517,
112.041054,
152.063065,
200.109955,
120.081718,
156.060898,
189.059235,
127.040054,
153.015808,
168.078629,
245.046387,
213.061157,
126.056831,
142.081238,
246.113068,
141.071884,
... | [
1,
0.7224249512710493,
0.5980503604017327,
0.5355943557101897,
0.47028489579368676,
0.4569016569105339,
0.45369528987900476,
0.4406365667322741,
0.41767517851139485,
0.36448143344821715,
0.36146498351371376,
0.3512230975228945,
0.3501824342057685,
0.331992436814741,
0.3150715363099319,
... | 10 |
MassSpecGymID0000012 | train | MassSpecGym | MassSpecGymID0000012 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H8O2",
"C12H10O2",
"C5H8",
"C12H10O3",
"C11H8O3",
"C11H8O",
"C11H10O2",
"C10H8O2",
"C6H8O",
"C10H6O3",
"C11H8",
"C13H8O3",
"C10H10",
"C8H4O4",
"C10H8O3",
"C14H12O2",
"C12H12O3",
"C5H8O",
"C14H10O3",
"C12H8O",
"C3H2O",
"C13H10O3",
"C10H8",
"C11H12O2",
"C13H10O2",
... | [
185.0597,
187.0754,
69.0699,
203.0703,
189.0546,
157.0648,
175.0754,
161.0597,
97.0648,
175.039,
141.0699,
213.0546,
131.0855,
165.0182,
177.0546,
213.091,
205.0859,
85.0648,
227.0703,
169.0648,
55.0185,
215.0703,
129.0699,
177.091,
199.0754,
123.0441,
173.0597,
... | [
1,
0.9465177736819821,
0.9158814545774135,
0.8959926354623696,
0.693888666488711,
0.6733895257972561,
0.5969559082179825,
0.5606374178685493,
0.48707005372660434,
0.4628328145391316,
0.45520018366341547,
0.39894756442314466,
0.3648741332749324,
0.3607355404311171,
0.3579498961141463,
0... | 11 |
MassSpecGymID0000013 | train | MassSpecGym | MassSpecGymID0000013 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C6H8O",
"C5H8O",
"C13H10O4",
"C12H10O2",
"C18H16O2",
"C13H12O3",
"C17H20O2",
"C13H12O5",
"C17H18O2",
"C8H4O4"
] | [
319.154,
301.1434,
283.1329,
97.0648,
85.0648,
231.0652,
187.0754,
265.1223,
217.0859,
257.1536,
249.0757,
255.138,
165.0182
] | [
1,
0.9272862879714441,
0.8010253689126466,
0.36760731104690386,
0.34945975751454145,
0.33928618468059546,
0.3083749261776889,
0.2916934779611726,
0.24710536429033883,
0.22594479646818832,
0.2098667292451189,
0.20746817356655706,
0.18448315379468674
] | 12 |
MassSpecGymID0000014 | train | MassSpecGym | MassSpecGymID0000014 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H18O3",
"C18H20O4",
"C18H22O5",
"C6H8O",
"C13H10O4",
"C12H10O2",
"C5H8O",
"C18H16O2",
"C13H12O3",
"C5H8",
"C17H18O2",
"C12H10O3",
"C13H12O5",
"C13H10O3",
"C12H12O3",
"C17H20O2",
"C14H12O3",
"C8H4O4",
"C11H8O3",
"C8H12O",
"C15H12O3",
"C12H8O2"
] | [
283.1329,
301.1434,
319.154,
97.0648,
231.0652,
187.0754,
85.0648,
265.1223,
217.0859,
69.0699,
255.138,
203.0703,
249.0757,
215.0703,
205.0859,
257.1536,
229.0859,
165.0182,
189.0546,
125.0961,
241.0859,
185.0597
] | [
1,
0.9632901577032373,
0.7473677532236446,
0.5808074873289233,
0.5179462020985078,
0.5091750772173156,
0.42329561677293465,
0.40020015012510946,
0.3318284347522227,
0.3148000938676784,
0.313206159099878,
0.3083749261776889,
0.2647075179704386,
0.25310879886733306,
0.25310879886733306,
... | 13 |
MassSpecGymID0000015 | train | MassSpecGym | MassSpecGymID0000015 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H10O2",
"C12H10O3",
"C5H8",
"C6H8O",
"C12H8O2",
"C18H18O3",
"C11H8O3",
"C13H10O4",
"C18H16O2",
"C12H12O3",
"C5H8O",
"C15H12O3",
"C18H20O4",
"C13H10O3",
"C14H12O3",
"C13H8O3",
"C17H18O2",
"C14H10O3",
"C11H10O2",
"C10H8O3",
"C10H8O2",
"C14H12O2",
"C13H12O3",
"C8H4O4",... | [
187.0754,
203.0703,
69.0699,
97.0648,
185.0597,
283.1329,
189.0546,
231.0652,
265.1223,
205.0859,
85.0648,
241.0859,
301.1434,
215.0703,
229.0859,
213.0546,
255.138,
227.0703,
175.0754,
177.0546,
161.0597,
213.091,
217.0859,
165.0182,
125.0961,
199.0754,
241.1223,... | [
1,
0.7991486962002996,
0.7487059239518281,
0.7318029349049754,
0.7221644698553935,
0.6829835038025929,
0.5606374178685493,
0.5461669143204285,
0.4628328145391316,
0.43495883620084,
0.43495883620084,
0.39262469885904294,
0.39134786718871123,
0.3887816239885203,
0.3662432717936729,
0.364... | 14 |
MassSpecGymID0000016 | train | MassSpecGym | MassSpecGymID0000016 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H10O2",
"C18H18O3",
"C6H8O",
"C5H8",
"C12H10O3",
"C13H10O4",
"C18H20O4",
"C12H8O2",
"C18H16O2",
"C11H8O3",
"C5H8O",
"C12H12O3",
"C13H10O3",
"C17H18O2",
"C14H12O3",
"C15H12O3",
"C13H12O3",
"C13H8O3",
"C14H10O3",
"C8H12O",
"C8H4O4",
"C10H8O3",
"C12H12O4",
"C14H12O2",
... | [
187.0754,
283.1329,
97.0648,
69.0699,
203.0703,
231.0652,
301.1434,
185.0597,
265.1223,
189.0546,
85.0648,
205.0859,
215.0703,
255.138,
229.0859,
241.0859,
217.0859,
213.0546,
227.0703,
125.0961,
165.0182,
177.0546,
221.0808,
213.091,
161.0597,
249.0757,
199.0754,... | [
1,
0.9904448399486874,
0.8704928246446134,
0.7207770248277338,
0.7137993482131442,
0.7088741090648625,
0.643750273331526,
0.6143104893922757,
0.5615294429638711,
0.5208370870735601,
0.49924868477468143,
0.4529958114654099,
0.42329561677293465,
0.41614080930998965,
0.4137283784938751,
0... | 15 |
MassSpecGymID0000017 | train | MassSpecGym | MassSpecGymID0000017 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H18O3",
"C18H20O4",
"C13H10O4",
"C12H10O2"
] | [
283.1325,
301.1433,
231.0654,
187.0757
] | [
1,
0.9632901577032373,
0.9517908940024095,
0.7846117610739821
] | 16 |
MassSpecGymID0000018 | train | MassSpecGym | MassSpecGymID0000018 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H10O2",
"C12H10O3",
"C13H10O4",
"C12H8O2",
"C5H8",
"C18H18O3",
"C11H8O3",
"C12H12O3",
"C6H8O",
"C18H20O4"
] | [
187.0753,
203.0704,
231.0653,
185.0599,
69.0698,
283.1333,
189.055,
205.0853,
97.0648,
301.1428
] | [
1,
0.8316800416576627,
0.7520409334375128,
0.7046250751261245,
0.6807815093430957,
0.6335624684286478,
0.6191796051093603,
0.562420053266521,
0.5369248441712194,
0.468208521087794
] | 17 |
MassSpecGymID0000019 | train | MassSpecGym | MassSpecGymID0000019 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H8O2",
"C12H10O3",
"C12H10O2",
"C11H8O",
"C5H8",
"C11H8O3",
"C11H10O2",
"C10H8O2"
] | [
185.0599,
203.0702,
187.075,
157.065,
69.0698,
189.0546,
175.0751,
161.06
] | [
1,
0.944400281603035,
0.7613012410206486,
0.7493741132181986,
0.7406406338762062,
0.7290620903129799,
0.6785723693611909,
0.5189116199019533
] | 18 |
MassSpecGymID0000020 | train | MassSpecGym | MassSpecGymID0000020 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H22O5",
"C18H20O4",
"C18H18O3"
] | [
319.1541,
301.1433,
283.133
] | [
1,
0.3703203169381031,
0.23033248371224813
] | 19 |
MassSpecGymID0000021 | train | MassSpecGym | MassSpecGymID0000021 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C13H10O4",
"C12H10O2"
] | [
319.1538,
301.1436,
283.1329,
231.0651,
187.0748
] | [
1,
0.9884214571613553,
0.7814157732031077,
0.6215998603493942,
0.40393460258210506
] | 20 |
MassSpecGymID0000022 | train | MassSpecGym | MassSpecGymID0000022 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H18O3",
"C12H10O2",
"C13H10O4",
"C12H10O3",
"C18H20O4",
"C6H8O",
"C12H8O2",
"C11H8O3",
"C5H8",
"C12H12O3"
] | [
283.133,
187.0754,
231.0652,
203.0701,
301.1434,
97.0648,
185.06,
189.0546,
69.0697,
205.0858
] | [
1,
0.9924640975798494,
0.840062917706588,
0.7846117610739821,
0.7318029349049754,
0.6873663306217962,
0.626412318199756,
0.6134952130020057,
0.609402470762444,
0.5825284021739535
] | 21 |
MassSpecGymID0000023 | train | MassSpecGym | MassSpecGymID0000023 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H8O2",
"C12H10O3",
"C12H10O2",
"C5H8",
"C11H10O2",
"C11H8O",
"C11H8O3",
"C10H8O2"
] | [
185.0598,
203.0702,
187.0753,
69.0698,
175.0756,
157.0649,
189.0555,
161.06
] | [
1,
0.977217966962824,
0.817109336421796,
0.6873663306217962,
0.6248122841225118,
0.5833869559223452,
0.5694947974514994,
0.5189116199019533
] | 22 |
MassSpecGymID0000026 | train | MassSpecGym | MassSpecGymID0000026 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H10O2",
"C12H10O3",
"C12H8O2",
"C13H10O4",
"C5H8",
"C12H12O3",
"C11H8O3"
] | [
187.076,
203.0703,
185.06,
231.0649,
69.0698,
205.0864,
189.0545
] | [
1,
0.9863939238321437,
0.7826957343774225,
0.7242406537363976,
0.6468527022579549,
0.5597439712165851,
0.5525443921580467
] | 23 |
MassSpecGymID0000027 | train | MassSpecGym | MassSpecGymID0000027 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C13H10O4"
] | [
319.154,
301.144,
283.1331,
231.065
] | [
1,
0.6613905332233275,
0.42092419409815013,
0.2346381364038145
] | 24 |
MassSpecGymID0000032 | train | MassSpecGym | MassSpecGymID0000032 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H8O2",
"C12H10O3",
"C12H10O2",
"C11H8O",
"C5H8",
"C11H8O3",
"C11H10O2",
"C10H8O2"
] | [
185.0599,
203.0702,
187.075,
157.065,
69.0698,
189.0546,
175.0751,
161.06
] | [
1,
0.9449130594927768,
0.7618873407532114,
0.7494292361524202,
0.7411748444193178,
0.7297235983576247,
0.679119002826456,
0.5195379004461561
] | 25 |
MassSpecGymID0000033 | train | MassSpecGym | MassSpecGymID0000033 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H8O2",
"C12H10O3",
"C12H10O2",
"C5H8",
"C11H10O2",
"C11H8O",
"C11H8O3",
"C10H8O2"
] | [
185.0598,
203.0702,
187.0753,
69.0698,
175.0756,
157.0649,
189.0555,
161.06
] | [
1,
0.9774486533828772,
0.8176593606141863,
0.6875450603415023,
0.6251113500809276,
0.5835743825768914,
0.5697998244997975,
0.5192026964490843
] | 26 |
MassSpecGymID0000035 | train | MassSpecGym | MassSpecGymID0000035 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H10O2",
"C12H10O3",
"C12H8O2",
"C13H10O4",
"C5H8",
"C12H12O3",
"C11H8O3"
] | [
187.076,
203.0703,
185.06,
231.0649,
69.0698,
205.0864,
189.0545
] | [
1,
0.9864420611470296,
0.7829070187448827,
0.7245899392069973,
0.6473650515744575,
0.5600392396966484,
0.5533075365472623
] | 27 |
MassSpecGymID0000036 | train | MassSpecGym | MassSpecGymID0000036 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H10O2",
"C12H10O3",
"C13H10O4",
"C12H8O2",
"C5H8",
"C18H18O3",
"C11H8O3",
"C12H12O3",
"C6H8O",
"C18H20O4"
] | [
187.0753,
203.0704,
231.0653,
185.0599,
69.0698,
283.1333,
189.055,
205.0853,
97.0648,
301.1428
] | [
1,
0.8320085396196364,
0.7526249132203903,
0.7051468641354083,
0.681134648949824,
0.6341853120342665,
0.6199323995404661,
0.562922108288527,
0.5376669229178972,
0.46851824937775904
] | 28 |
MassSpecGymID0000037 | train | MassSpecGym | MassSpecGymID0000037 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H18O3",
"C12H10O2",
"C13H10O4",
"C12H10O3",
"C18H20O4",
"C6H8O",
"C12H8O2",
"C11H8O3",
"C5H8",
"C12H12O3"
] | [
283.133,
187.0754,
231.0652,
203.0701,
301.1434,
97.0648,
185.06,
189.0546,
69.0697,
205.0858
] | [
1,
0.9925374249870883,
0.8405118500056975,
0.7851648616691911,
0.7320469110651311,
0.6880611092046985,
0.6271263827969606,
0.6138265634525766,
0.6094801801535469,
0.5829755140655566
] | 29 |
MassSpecGymID0000038 | train | MassSpecGym | MassSpecGymID0000038 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H18O3",
"C18H20O4",
"C13H10O4",
"C12H10O2"
] | [
283.1325,
301.1433,
231.0654,
187.0757
] | [
1,
0.9637242136628092,
0.9519461119202074,
0.7846263824266936
] | 30 |
MassSpecGymID0000039 | train | MassSpecGym | MassSpecGymID0000039 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C13H10O4",
"C12H10O2"
] | [
319.1538,
301.1436,
283.1329,
231.0651,
187.0748
] | [
1,
0.9885305002881803,
0.7817133426007259,
0.6219402302472481,
0.4048093131339742
] | 31 |
MassSpecGymID0000040 | train | MassSpecGym | MassSpecGymID0000040 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C13H10O4"
] | [
319.154,
301.144,
283.1331,
231.065
] | [
1,
0.6615958433968581,
0.42152550338028183,
0.2353781425706304
] | 32 |
MassSpecGymID0000041 | train | MassSpecGym | MassSpecGymID0000041 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H22O5",
"C18H20O4",
"C18H18O3"
] | [
319.1541,
301.1433,
283.133
] | [
1,
0.3706040474684539,
0.23149598268652527
] | 33 |
MassSpecGymID0000043 | train | MassSpecGym | MassSpecGymID0000043 | [M+H]+ | C18H22O5 | CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | null | [
"C18H20O4",
"C18H18O3",
"C13H10O4",
"C13H12O5",
"C17H20O2",
"C13H12O3",
"C18H16O2",
"C12H10O2",
"C17H18O2",
"C17H22O3",
"C12H10O3",
"C12H12O3",
"C13H12O4",
"C11H8O4",
"C11H8O3",
"C12H12O4",
"C13H12O2",
"C13H10O3",
"C15H14O4",
"C10H14O",
"C14H12O3",
"C10H16",
"C11H10O2",
... | [
301.142151,
283.131805,
231.064407,
249.074905,
257.15271,
217.085159,
265.121368,
187.074661,
255.137054,
275.163208,
203.069489,
205.085175,
233.079819,
205.048691,
189.053833,
221.080139,
201.090363,
215.069489,
259.09549,
151.111115,
229.08519,
137.131912,
175.0746,
... | [
1,
0.7211473358475368,
0.44192127126898967,
0.4133226584643044,
0.25726303659873095,
0.20248861696401604,
0.18012945344945674,
0.13702758846305368,
0.13310867740309046,
0.13209114277649353,
0.1207367798146033,
0.11224936525433006,
0.10533228375004502,
0.10091813513932965,
0.0830014457705... | 34 |
MassSpecGymID0000044 | train | MassSpecGym | MassSpecGymID0000044 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H8O2",
"C12H10O2",
"C5H8",
"C12H10O3",
"C11H8O3",
"C11H8O",
"C11H10O2",
"C10H8O2",
"C6H8O",
"C10H6O3",
"C11H8",
"C13H8O3",
"C10H10",
"C8H4O4",
"C10H8O3",
"C14H12O2",
"C12H12O3",
"C5H8O",
"C14H10O3",
"C12H8O",
"C3H2O",
"C13H10O3",
"C10H8",
"C11H12O2",
"C13H10O2",
... | [
185.0597,
187.0754,
69.0699,
203.0703,
189.0546,
157.0648,
175.0754,
161.0597,
97.0648,
175.039,
141.0699,
213.0546,
131.0855,
165.0182,
177.0546,
213.091,
205.0859,
85.0648,
227.0703,
169.0648,
55.0185,
215.0703,
129.0699,
177.091,
199.0754,
123.0441,
173.0597,
... | [
1,
0.9469323787895311,
0.9162440231728664,
0.8961714065958587,
0.6949611212147051,
0.6741412314938169,
0.5976305045761972,
0.561638878640003,
0.4886196782774922,
0.4642398194898839,
0.4561573083926202,
0.4003184107682284,
0.3661897732050965,
0.36281533870551835,
0.36011524544234447,
0.... | 35 |
MassSpecGymID0000045 | train | MassSpecGym | MassSpecGymID0000045 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H10O2",
"C12H10O3",
"C5H8",
"C6H8O",
"C12H8O2",
"C18H18O3",
"C11H8O3",
"C13H10O4",
"C18H16O2",
"C12H12O3",
"C5H8O",
"C15H12O3",
"C18H20O4",
"C13H10O3",
"C14H12O3",
"C13H8O3",
"C17H18O2",
"C14H10O3",
"C11H10O2",
"C10H8O3",
"C10H8O2",
"C14H12O2",
"C13H12O3",
"C8H4O4",... | [
187.0754,
203.0703,
69.0699,
97.0648,
185.0597,
283.1329,
189.0546,
231.0652,
265.1223,
205.0859,
85.0648,
241.0859,
301.1434,
215.0703,
229.0859,
213.0546,
255.138,
227.0703,
175.0754,
177.0546,
161.0597,
213.091,
217.0859,
165.0182,
125.0961,
199.0754,
241.1223,... | [
1,
0.7995488790561838,
0.7494018748308547,
0.7325548307123502,
0.722707354328154,
0.6838566004653315,
0.5614971326729995,
0.5469840217044736,
0.4641192734631907,
0.4365399523525882,
0.4362857435213761,
0.39432490410827464,
0.39328529085131064,
0.3909687583426584,
0.36787158085397137,
0... | 36 |
MassSpecGymID0000046 | train | MassSpecGym | MassSpecGymID0000046 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C12H10O2",
"C18H18O3",
"C6H8O",
"C5H8",
"C12H10O3",
"C13H10O4",
"C18H20O4",
"C12H8O2",
"C18H16O2",
"C11H8O3",
"C5H8O",
"C12H12O3",
"C13H10O3",
"C17H18O2",
"C14H12O3",
"C15H12O3",
"C13H12O3",
"C13H8O3",
"C14H10O3",
"C8H12O",
"C8H4O4",
"C10H8O3",
"C12H12O4",
"C14H12O2",
... | [
187.0754,
283.1329,
97.0648,
69.0699,
203.0703,
231.0652,
301.1434,
185.0597,
265.1223,
189.0546,
85.0648,
205.0859,
215.0703,
255.138,
229.0859,
241.0859,
217.0859,
213.0546,
227.0703,
125.0961,
165.0182,
177.0546,
221.0808,
213.091,
161.0597,
249.0757,
199.0754,... | [
1,
0.990918144954466,
0.8710194314709633,
0.72134311530644,
0.7144900979019934,
0.7095981468408722,
0.6442110368505028,
0.6151184763929629,
0.562841922745632,
0.5218621465483007,
0.5009929640224502,
0.454735252647076,
0.4252301964818585,
0.41763124883083164,
0.41480198890555,
0.3918349... | 37 |
MassSpecGymID0000047 | train | MassSpecGym | MassSpecGymID0000047 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H18O3",
"C18H20O4",
"C18H22O5",
"C6H8O",
"C13H10O4",
"C12H10O2",
"C5H8O",
"C18H16O2",
"C13H12O3",
"C5H8",
"C17H18O2",
"C12H10O3",
"C13H12O5",
"C12H12O3",
"C13H10O3",
"C17H20O2",
"C14H12O3",
"C8H4O4",
"C11H8O3",
"C8H12O",
"C12H8O2",
"C15H12O3"
] | [
283.1329,
301.1434,
319.154,
97.0648,
231.0652,
187.0754,
85.0648,
265.1223,
217.0859,
69.0699,
255.138,
203.0703,
249.0757,
205.0859,
215.0703,
257.1536,
229.0859,
165.0182,
189.0546,
125.0961,
185.0597,
241.0859
] | [
1,
0.9635500869181632,
0.7479927539755984,
0.5818296829829155,
0.5194154021590042,
0.5102861060228859,
0.4243807488564956,
0.4019198427547463,
0.3339346792413151,
0.31683353673498643,
0.3147804155280312,
0.311097685623021,
0.2679968096825035,
0.25607194301602043,
0.2557806091164848,
0.... | 38 |
MassSpecGymID0000048 | train | MassSpecGym | MassSpecGymID0000048 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H22O5",
"C18H20O4",
"C18H18O3",
"C6H8O",
"C5H8O",
"C13H10O4",
"C12H10O2",
"C18H16O2",
"C13H12O3",
"C17H20O2",
"C13H12O5",
"C17H18O2",
"C8H4O4"
] | [
319.154,
301.1434,
283.1329,
97.0648,
85.0648,
231.0652,
187.0754,
265.1223,
217.0859,
257.1536,
249.0757,
255.138,
165.0182
] | [
1,
0.9274672716597605,
0.8015858469309447,
0.3689698090630181,
0.35109352030477575,
0.3413662402757484,
0.31141192976506216,
0.29447565264381365,
0.24973415865676046,
0.22981644849749114,
0.21306569409456794,
0.21151094534326115,
0.18784291309495815
] | 39 |
MassSpecGymID0000049 | train | MassSpecGym | MassSpecGymID0000049 | [M+H]+ | C18H22O5 | CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | Orbitrap | [
"C18H20O4",
"C18H18O3",
"C13H10O4",
"C13H12O5",
"C17H20O2",
"C13H12O3",
"C18H16O2",
"C12H10O2",
"C17H18O2",
"C17H22O3",
"C12H10O3",
"C12H12O3",
"C13H12O4",
"C11H8O4",
"C11H8O3",
"C12H12O4",
"C13H12O2",
"C13H10O3",
"C15H14O4",
"C10H14O",
"C14H12O3",
"C10H16",
"C11H10O2",
... | [
301.142151,
283.131805,
231.064407,
249.074905,
257.15271,
217.085159,
265.121368,
187.074661,
255.137054,
275.163208,
203.069489,
205.085175,
233.079819,
205.048691,
189.053833,
221.080139,
201.090363,
215.069489,
259.09549,
151.111115,
229.08519,
137.131912,
175.0746,
... | [
1,
0.7211473354900517,
0.4419212749062348,
0.4133226563726409,
0.25726304196953725,
0.20248861232448065,
0.18012945175476372,
0.13702759419238983,
0.13310866247327502,
0.13209116154713427,
0.12073676579993087,
0.11224938304150513,
0.10533226935056017,
0.10091811926062114,
0.0830014652238... | 40 |
MassSpecGymID0000050 | train | MassSpecGym | MassSpecGymID0000050 | [M+H]+ | C18H22O5 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | QTOF | [
"C18H18O3",
"C12H10O2",
"C18H20O4",
"C6H8O",
"C5H8",
"C12H8O2",
"C13H10O4",
"C12H10O3",
"C18H16O2",
"C5H8O",
"C8H12O",
"C11H8O3",
"C3H2O"
] | [
283.132996,
187.074005,
301.144012,
97.065002,
69.069,
185.059006,
231.065002,
203.070999,
265.122986,
85.065002,
125.096001,
189.057007,
55.021
] | [
1,
0.9163733961399482,
0.6982444896735024,
0.6313742784396055,
0.6147712933821512,
0.575496886867952,
0.5206124535991914,
0.5133920000689391,
0.45602521912385513,
0.34889759723993713,
0.3239565576745677,
0.3144914793573312,
0.28542699305611874
] | 41 |
MassSpecGymID0000052 | train | MassSpecGym | MassSpecGymID0000052 | [M+H]+ | C22H23N5O4 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | Orbitrap | [
"C8H7N4O2",
"C5H6N3"
] | [
192.0642,
109.0634
] | [
1,
0.20746817356655706
] | 42 |
MassSpecGymID0000053 | train | MassSpecGym | MassSpecGymID0000053 | [M+H]+ | C22H23N5O4 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | Orbitrap | [
"C22H23N5O4",
"C17H14N5O4",
"C8H7N4O2"
] | [
422.1823,
353.1118,
192.0642
] | [
1,
0.36760731104690386,
0.35231253756306224
] | 43 |
MassSpecGymID0000054 | train | MassSpecGym | MassSpecGymID0000054 | [M+H]+ | C22H23N5O4 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | Orbitrap | [
"C8H7N4O2",
"C5H6N3",
"C7H7N4O",
"C5H4N3",
"C5H5N3",
"C6H6N3O",
"C4H5N2",
"C7H6N4O"
] | [
192.0642,
109.0634,
164.0693,
107.0478,
108.0556,
137.0584,
82.0525,
163.0614
] | [
1,
0.7775632479770406,
0.2812100266332605,
0.2812100266332605,
0.2721655269759087,
0.26280994857324,
0.22147019900891643,
0.18174991893542355
] | 44 |
MassSpecGymID0000055 | train | MassSpecGym | MassSpecGymID0000055 | [M+H]+ | C22H23N5O4 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | Orbitrap | [
"C8H7N4O2",
"C22H23N5O4",
"C17H14N5O4"
] | [
192.0642,
422.1823,
353.1118
] | [
1,
0.6406328202725883,
0.4931969619160719
] | 45 |
MassSpecGymID0000056 | train | MassSpecGym | MassSpecGymID0000056 | [M+H]+ | C22H23N5O4 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | Orbitrap | [
"C8H7N4O2",
"C5H6N3",
"C7H7N4O",
"C5H4N3",
"C5H5N3",
"C6H6N3O",
"C4H5N2",
"C7H6N4O"
] | [
192.0642,
109.0634,
164.0693,
107.0478,
108.0556,
137.0584,
82.0525,
163.0614
] | [
1,
0.7778617550696268,
0.283920217666865,
0.28324076330923836,
0.27468569311123575,
0.26579251306235097,
0.2250738545455691,
0.18576746216708673
] | 46 |
MassSpecGymID0000057 | train | MassSpecGym | MassSpecGymID0000057 | [M+H]+ | C22H23N5O4 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | Orbitrap | [
"C8H7N4O2",
"C5H6N3"
] | [
192.0642,
109.0634
] | [
1,
0.2107398633386669
] | 47 |
MassSpecGymID0000058 | train | MassSpecGym | MassSpecGymID0000058 | [M+H]+ | C22H23N5O4 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | Orbitrap | [
"C8H7N4O2"
] | [
192.0642
] | [
1
] | 48 |
MassSpecGymID0000059 | train | MassSpecGym | MassSpecGymID0000059 | [M+H]+ | C22H23N5O4 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | Orbitrap | [
"C8H7N4O2",
"C22H23N5O4",
"C17H14N5O4"
] | [
192.0642,
422.1823,
353.1118
] | [
1,
0.6413786946882474,
0.49433535176032073
] | 49 |
MassSpecGymID0000060 | train | MassSpecGym | MassSpecGymID0000060 | [M+H]+ | C22H23N5O4 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | Orbitrap | [
"C22H23N5O4",
"C17H14N5O4",
"C8H7N4O2"
] | [
422.1823,
353.1118,
192.0642
] | [
1,
0.3690375997103818,
0.353915456006092
] | 50 |
MassSpecGymID0000061 | train | MassSpecGym | MassSpecGymID0000061 | [M+H]+ | C10H12O4 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | Orbitrap | [
"C8H10O3",
"C10H12O4",
"C8H8O2",
"C4H4O2"
] | [
155.0703,
197.0808,
137.0597,
85.0284
] | [
1,
0.568615268281923,
0.23249527748763857,
0.23249527748763857
] | 51 |
MassSpecGymID0000062 | train | MassSpecGym | MassSpecGymID0000062 | [M+H]+ | C10H12O4 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | Orbitrap | [
"C8H10O3",
"C10H12O4",
"C4H4O2",
"C8H8O2"
] | [
155.0703,
197.0808,
85.0284,
137.0597
] | [
1,
0.5712497932833992,
0.24095239790891906,
0.23033248371224813
] | 52 |
MassSpecGymID0000063 | train | MassSpecGym | MassSpecGymID0000063 | [M+H]+ | C10H12O4 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | Orbitrap | [
"C8H10O3",
"C10H12O4",
"C4H4O2",
"C8H8O2"
] | [
155.0703,
197.0808,
85.0284,
137.0597
] | [
1,
0.41614080930998965,
0.29510521358845404,
0.2829842399853392
] | 53 |
MassSpecGymID0000064 | train | MassSpecGym | MassSpecGymID0000064 | [M+H]+ | C10H12O4 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | Orbitrap | [
"C8H10O3",
"C8H8O2",
"C4H4O2",
"C5H4O",
"C4H2O2",
"C5H6O",
"C10H12O4"
] | [
155.0703,
137.0597,
85.0284,
81.0335,
83.0128,
83.0491,
197.0808
] | [
1,
0.4507806597484005,
0.44855456881097666,
0.2647075179704386,
0.22371868507134143,
0.2169033126696018,
0.20258588559186702
] | 54 |
MassSpecGymID0000065 | train | MassSpecGym | MassSpecGymID0000065 | [M+H]+ | C10H12O4 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | Orbitrap | [
"C8H10O3",
"C8H8O2",
"C4H4O2",
"C5H4O",
"C4H2O2",
"C5H6O",
"C10H12O4"
] | [
155.0703,
137.0597,
85.0284,
81.0335,
83.0128,
83.0491,
197.0808
] | [
1,
0.4524791928917837,
0.4501207837903067,
0.2670440974820451,
0.2263571735112453,
0.22036306405566247,
0.2062304051297965
] | 55 |
MassSpecGymID0000066 | train | MassSpecGym | MassSpecGymID0000066 | [M+H]+ | C10H12O4 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | Orbitrap | [
"C8H10O3",
"C10H12O4",
"C4H4O2",
"C8H8O2"
] | [
155.0703,
197.0808,
85.0284,
137.0597
] | [
1,
0.4173298335848996,
0.2974456925221813,
0.28540338119931236
] | 56 |
MassSpecGymID0000067 | train | MassSpecGym | MassSpecGymID0000067 | [M+H]+ | C10H12O4 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | Orbitrap | [
"C8H10O3",
"C10H12O4",
"C4H4O2",
"C8H8O2"
] | [
155.0703,
197.0808,
85.0284,
137.0597
] | [
1,
0.5718992481198065,
0.243714074275574,
0.23271596421388885
] | 57 |
MassSpecGymID0000068 | train | MassSpecGym | MassSpecGymID0000068 | [M+H]+ | C10H12O4 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | Orbitrap | [
"C8H10O3",
"C10H12O4",
"C4H4O2",
"C8H8O2"
] | [
155.0703,
197.0808,
85.0284,
137.0597
] | [
1,
0.570086835490875,
0.23606217401354246,
0.23464264318320316
] | 58 |
MassSpecGymID0000069 | train | MassSpecGym | MassSpecGymID0000069 | [M+H]+ | C18H16O9 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | Orbitrap | [
"C17H12O6",
"C18H14O8",
"C18H16O9",
"C16H14O6",
"C18H12O7",
"C16H13O6",
"C15H10O6",
"C16H12O7",
"C16H12O5",
"C13H8O5",
"C17H14O6",
"C15H10O5",
"C16H10O6",
"C17H14O7",
"C15H12O6",
"C15H8O4"
] | [
313.0707,
359.0761,
377.0867,
303.0863,
341.0656,
302.0785,
287.055,
317.0656,
285.0757,
245.0444,
315.0863,
271.0601,
299.055,
331.0812,
289.0707,
253.0495
] | [
1,
0.9924640975798494,
0.9807965956109156,
0.918609734241829,
0.855998091547366,
0.8412536524186435,
0.8134258796360376,
0.7311186870368822,
0.7311186870368822,
0.701778093482899,
0.5816685811854877,
0.5694947974514994,
0.4221115707703097,
0.3938973916582276,
0.29340430481860025,
0.236... | 59 |
MassSpecGymID0000070 | train | MassSpecGym | MassSpecGymID0000070 | [M+H]+ | C18H16O9 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | Orbitrap | [
"C15H10O5",
"C15H10O6",
"C14H10O5",
"C14H10O4",
"C15H8O4",
"C17H12O6",
"C16H12O5",
"C13H8O5",
"C14H7O5",
"C15H9O5",
"C16H10O6",
"C14H8O5",
"C14H8O3",
"C13H7O4",
"C13H10O4",
"C14H9O4",
"C13H8O4",
"C12H8O4",
"C13H6O3",
"C14H6O4",
"C17H10O5",
"C15H12O4",
"C13H8O2",
"C13H7O... | [
271.0601,
287.055,
259.0601,
243.0652,
253.0495,
313.0707,
285.0757,
245.0444,
256.0366,
270.0523,
299.055,
257.0444,
225.0546,
228.0417,
231.0652,
242.0574,
229.0495,
217.0495,
211.039,
239.0339,
295.0601,
257.0808,
197.0597,
244.0366,
267.0652,
298.0472,
241.049... | [
1,
0.7426651678593467,
0.7179940915603105,
0.52561989714648,
0.5042363079492137,
0.4901430813958718,
0.4819047958178381,
0.4745789978762495,
0.468208521087794,
0.45848687027025126,
0.42682804755800924,
0.4100831234861637,
0.40393460258210506,
0.4014488275747747,
0.3333333333333333,
0.3... | 60 |
MassSpecGymID0000071 | train | MassSpecGym | MassSpecGymID0000071 | [M+H]+ | C18H16O9 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | Orbitrap | [
"C15H10O5",
"C17H12O6",
"C15H10O6",
"C16H12O5",
"C13H8O5",
"C14H10O5",
"C16H13O6",
"C16H10O6",
"C16H12O7",
"C15H8O4",
"C18H12O7",
"C17H14O6",
"C14H10O4",
"C17H10O5",
"C15H12O6",
"C18H10O6",
"C14H12O5",
"C14H11O5",
"C15H9O5",
"C14H8O5",
"C15H12O4",
"C14H8O3",
"C14H7O5",
... | [
271.0601,
313.0707,
287.055,
285.0757,
245.0444,
259.0601,
302.0785,
299.055,
317.0656,
253.0495,
341.0656,
315.0863,
243.0652,
295.0601,
289.0707,
323.055,
261.0757,
260.0679,
270.0523,
257.0444,
257.0808,
225.0546,
256.0366,
239.0339,
331.0812,
326.0421,
255.065... | [
1,
0.9158814545774135,
0.8060084674801188,
0.6770956051093955,
0.60279628678631,
0.5606374178685493,
0.5552551740491107,
0.5434107979193046,
0.4880965460216229,
0.46391293926254656,
0.4496689918175393,
0.3796631983009996,
0.3257393223209413,
0.2794245480949698,
0.27762758702455537,
0.2... | 61 |
MassSpecGymID0000072 | train | MassSpecGym | MassSpecGymID0000072 | [M+H]+ | C18H16O9 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | Orbitrap | [
"C18H16O9",
"C16H14O6",
"C18H14O8",
"C15H10O6",
"C16H13O6",
"C18H12O7",
"C17H12O6",
"C16H12O5",
"C16H12O7",
"C13H8O5",
"C17H14O7"
] | [
377.0867,
303.0863,
359.0761,
287.055,
302.0785,
341.0656,
313.0707,
285.0757,
317.0656,
245.0444,
331.0812
] | [
1,
0.5072053403280147,
0.5032427379041383,
0.3018130068288825,
0.29340430481860025,
0.27762758702455537,
0.27762758702455537,
0.22814918814681776,
0.22147019900891643,
0.2191986497404764,
0.19245008972987526
] | 62 |
MassSpecGymID0000073 | train | MassSpecGym | MassSpecGymID0000073 | [M+H]+ | C18H16O9 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | Orbitrap | [
"C17H12O6",
"C15H10O5",
"C15H10O6",
"C16H12O5",
"C16H13O6",
"C13H8O5",
"C18H12O7",
"C16H12O7",
"C16H10O6",
"C17H14O6",
"C14H10O5",
"C15H8O4",
"C18H14O8",
"C16H14O6",
"C15H12O6",
"C17H10O5",
"C14H10O4",
"C17H14O7",
"C18H10O6",
"C14H12O5",
"C14H11O5"
] | [
313.0707,
271.0601,
287.055,
285.0757,
302.0785,
245.0444,
341.0656,
317.0656,
299.055,
315.0863,
259.0601,
253.0495,
359.0761,
303.0863,
289.0707,
295.0601,
243.0652,
331.0812,
323.055,
261.0757,
260.0679
] | [
1,
0.8710675971236439,
0.7671952740916673,
0.6770956051093955,
0.6499403222007559,
0.6077576567756011,
0.606108379225504,
0.6019654162511019,
0.48501055167412105,
0.44180900307168386,
0.39516598557587945,
0.3874921291460643,
0.3257393223209413,
0.2829842399853392,
0.2570332003186866,
0... | 63 |
MassSpecGymID0000074 | train | MassSpecGym | MassSpecGymID0000074 | [M+H]+ | C18H16O9 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | Orbitrap | [
"C15H10O5",
"C15H10O6",
"C14H10O5",
"C14H10O4",
"C15H8O4",
"C17H12O6",
"C16H12O5",
"C13H8O5",
"C14H7O5",
"C15H9O5",
"C16H10O6",
"C14H8O5",
"C14H8O3",
"C13H7O4",
"C13H10O4",
"C13H8O4",
"C14H9O4",
"C12H8O4",
"C13H6O3",
"C14H6O4",
"C17H10O5",
"C15H12O4",
"C13H8O2",
"C13H7O... | [
271.0601,
287.055,
259.0601,
243.0652,
253.0495,
313.0707,
285.0757,
245.0444,
256.0366,
270.0523,
299.055,
257.0444,
225.0546,
228.0417,
231.0652,
229.0495,
242.0574,
217.0495,
211.039,
239.0339,
295.0601,
257.0808,
197.0597,
244.0366,
267.0652,
298.0472,
241.049... | [
1,
0.7432955603257697,
0.7187335041585302,
0.5266823615804881,
0.5052885710166023,
0.49092996445521636,
0.48342249637351387,
0.47598766790747843,
0.4701039353164362,
0.4595468855296487,
0.4279694264781072,
0.4120605538024721,
0.4057810616576382,
0.4028147713279641,
0.33475465642765895,
... | 64 |
MassSpecGymID0000075 | train | MassSpecGym | MassSpecGymID0000075 | [M+H]+ | C18H16O9 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | Orbitrap | [
"C15H10O5",
"C17H12O6",
"C15H10O6",
"C16H12O5",
"C13H8O5",
"C14H10O5",
"C16H13O6",
"C16H10O6",
"C16H12O7",
"C15H8O4",
"C18H12O7",
"C17H14O6",
"C14H10O4",
"C17H10O5",
"C15H12O6",
"C18H10O6",
"C14H12O5",
"C14H11O5",
"C15H9O5",
"C14H8O5",
"C15H12O4",
"C14H8O3",
"C14H7O5",
... | [
271.0601,
313.0707,
287.055,
285.0757,
245.0444,
259.0601,
302.0785,
299.055,
317.0656,
253.0495,
341.0656,
315.0863,
243.0652,
295.0601,
289.0707,
323.055,
261.0757,
260.0679,
270.0523,
257.0444,
257.0808,
225.0546,
256.0366,
239.0339,
331.0812,
326.0421,
255.065... | [
1,
0.9164225335509816,
0.8063390229921903,
0.6775875294011837,
0.6035157578721536,
0.5619271749969029,
0.5560756783028727,
0.5441677406829626,
0.4894625419784439,
0.4653468598798105,
0.4516188990731012,
0.38128484103095417,
0.32718782067797086,
0.2824037889264236,
0.28046170861634573,
... | 65 |
MassSpecGymID0000076 | train | MassSpecGym | MassSpecGymID0000076 | [M+H]+ | C18H16O9 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | Orbitrap | [
"C17H12O6",
"C15H10O5",
"C15H10O6",
"C16H12O5",
"C16H13O6",
"C13H8O5",
"C18H12O7",
"C16H12O7",
"C16H10O6",
"C17H14O6",
"C14H10O5",
"C15H8O4",
"C18H14O8",
"C16H14O6",
"C15H12O6",
"C17H10O5",
"C14H10O4",
"C17H14O7",
"C18H10O6",
"C14H12O5",
"C14H11O5"
] | [
313.0707,
271.0601,
287.055,
285.0757,
302.0785,
245.0444,
341.0656,
317.0656,
299.055,
315.0863,
259.0601,
253.0495,
359.0761,
303.0863,
289.0707,
295.0601,
243.0652,
331.0812,
323.055,
261.0757,
260.0679
] | [
1,
0.8713098186064472,
0.7676165448972553,
0.6780731450219807,
0.650739248854716,
0.6084244324482704,
0.6071209599412625,
0.6027946416483809,
0.48580011321530175,
0.44377973139835936,
0.39661353985964726,
0.38983204075601585,
0.327188875116499,
0.286316014222048,
0.25933191087870383,
0... | 66 |
MassSpecGymID0000077 | train | MassSpecGym | MassSpecGymID0000077 | [M+H]+ | C18H16O9 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | Orbitrap | [
"C17H12O6",
"C18H14O8",
"C18H16O9",
"C16H14O6",
"C18H12O7",
"C16H13O6",
"C15H10O6",
"C16H12O7",
"C16H12O5",
"C13H8O5",
"C17H14O6",
"C15H10O5",
"C16H10O6",
"C17H14O7",
"C15H12O6",
"C15H8O4"
] | [
313.0707,
359.0761,
377.0867,
303.0863,
341.0656,
302.0785,
287.055,
317.0656,
285.0757,
245.0444,
315.0863,
271.0601,
299.055,
331.0812,
289.0707,
253.0495
] | [
1,
0.9926240980351021,
0.9810824481153457,
0.9188199606016404,
0.8562104472616531,
0.8418999049768326,
0.8138424048917579,
0.7317244905017188,
0.7316141537723283,
0.7024890177077504,
0.5824171958313045,
0.5707112404710459,
0.424060974389297,
0.3958851853757602,
0.2958317258172287,
0.24... | 67 |
MassSpecGymID0000078 | train | MassSpecGym | MassSpecGymID0000078 | [M+H]+ | C18H16O9 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | Orbitrap | [
"C18H16O9",
"C16H14O6",
"C18H14O8",
"C15H10O6",
"C16H13O6",
"C17H12O6",
"C18H12O7",
"C16H12O5",
"C16H12O7",
"C13H8O5",
"C17H14O7"
] | [
377.0867,
303.0863,
359.0761,
287.055,
302.0785,
313.0707,
341.0656,
285.0757,
317.0656,
245.0444,
331.0812
] | [
1,
0.5081074689472691,
0.5046856348262748,
0.3041947238201215,
0.29513950938496863,
0.28029027810468204,
0.27978534629247476,
0.23160369168042205,
0.22521372071878748,
0.22314490807544768,
0.19679961890207004
] | 68 |
MassSpecGymID0000079 | train | MassSpecGym | MassSpecGymID0000079 | [M+H]+ | C18H22N2O2 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | Orbitrap | [
"C18H22N2O2",
"C16H18N2",
"C14H13N",
"C15H13N",
"C10H9N",
"C12H9N"
] | [
299.1754,
239.1543,
196.1121,
208.1121,
144.0808,
168.0808
] | [
1,
0.9369513743401404,
0.28649970694938254,
0.23249527748763857,
0.19245008972987526,
0.17897494805707315
] | 69 |
MassSpecGymID0000080 | train | MassSpecGym | MassSpecGymID0000080 | [M+H]+ | C18H22N2O2 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | Orbitrap | [
"C16H18N2",
"C18H22N2O2",
"C15H13N",
"C14H13N",
"C13H12N2",
"C12H9N",
"C10H9N",
"C12H10N2",
"C14H15N",
"C13H11N",
"C8H13NO2",
"C15H15N"
] | [
239.1543,
299.1754,
208.1121,
196.1121,
197.1073,
168.0808,
144.0808,
183.0917,
198.1277,
182.0964,
156.1019,
210.1277
] | [
1,
0.7152003296360478,
0.483977514182461,
0.4451945621839941,
0.39769103354005625,
0.3716693935988517,
0.33780780647302117,
0.2739983121755955,
0.23033248371224813,
0.21223817998900443,
0.18174991893542355,
0.17897494805707315
] | 70 |
MassSpecGymID0000081 | train | MassSpecGym | MassSpecGymID0000081 | [M+H]+ | C18H22N2O2 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | Orbitrap | [
"C18H22N2O2",
"C16H18N2"
] | [
299.1754,
239.1543
] | [
1,
0.5470825342663567
] | 71 |
MassSpecGymID0000082 | train | MassSpecGym | MassSpecGymID0000082 | [M+H]+ | C18H22N2O2 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | Orbitrap | [
"C16H18N2",
"C13H12N2",
"C12H9N",
"C15H13N",
"C10H9N",
"C14H13N",
"C12H8N",
"C14H10N",
"C12H10N2",
"C14H15N",
"C11H7N",
"C13H11N",
"C15H15N2",
"C13H10N",
"C14H9N",
"C15H14N2",
"C11H9N",
"C18H22N2O2",
"C8H13NO2",
"C12H11N",
"C11H8N",
"C12H9N2",
"C9H7N",
"C14H11N",
"C15... | [
239.1543,
197.1073,
168.0808,
208.1121,
144.0808,
196.1121,
167.073,
193.0886,
183.0917,
198.1277,
154.0651,
182.0964,
224.1308,
181.0886,
192.0808,
223.123,
156.0808,
299.1754,
156.1019,
170.0964,
155.073,
182.0839,
130.0651,
194.0964,
210.1307,
169.0886,
180.080... | [
1,
0.9438701663316258,
0.9401509899393202,
0.9310568547982807,
0.8035207810913453,
0.7290620903129799,
0.6272108045891696,
0.6248122841225118,
0.6118614012784058,
0.5424889808044899,
0.5424889808044899,
0.48707005372660434,
0.4507806597484005,
0.429166848887684,
0.4100831234861637,
0.4... | 72 |
MassSpecGymID0000083 | train | MassSpecGym | MassSpecGymID0000083 | [M+H]+ | C18H22N2O2 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | Orbitrap | [
"C18H22N2O2",
"C16H18N2"
] | [
299.1754,
239.1543
] | [
1,
0.427999045773683
] | 73 |
MassSpecGymID0000084 | train | MassSpecGym | MassSpecGymID0000084 | [M+H]+ | C18H22N2O2 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | Orbitrap | [
"C16H18N2",
"C13H12N2",
"C12H9N",
"C15H13N",
"C10H9N",
"C14H13N",
"C12H8N",
"C14H10N",
"C12H10N2",
"C11H7N",
"C14H15N",
"C13H11N",
"C15H15N2",
"C13H10N",
"C14H9N",
"C15H14N2",
"C11H9N",
"C18H22N2O2",
"C8H13NO2",
"C12H11N",
"C11H8N",
"C12H9N2",
"C9H7N",
"C14H11N",
"C15... | [
239.1543,
197.1073,
168.0808,
208.1121,
144.0808,
196.1121,
167.073,
193.0886,
183.0917,
154.0651,
198.1277,
182.0964,
224.1308,
181.0886,
192.0808,
223.123,
156.0808,
299.1754,
156.1019,
170.0964,
155.073,
182.0839,
130.0651,
194.0964,
210.1307,
169.0886,
180.080... | [
1,
0.9442181474638157,
0.9407298868431894,
0.9315044122278756,
0.8040266289122519,
0.7294455154430658,
0.6277703640663519,
0.6254014470721986,
0.6129994779769392,
0.5437338503348857,
0.5434161940906804,
0.48834605557944255,
0.4518329779907615,
0.4307803616693779,
0.4117314780290669,
0.... | 74 |
MassSpecGymID0000085 | train | MassSpecGym | MassSpecGymID0000085 | [M+H]+ | C18H22N2O2 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | Orbitrap | [
"C16H18N2",
"C18H22N2O2",
"C15H13N",
"C14H13N",
"C13H12N2",
"C12H9N",
"C10H9N",
"C12H10N2",
"C14H15N",
"C13H11N",
"C8H13NO2",
"C15H15N"
] | [
239.1543,
299.1754,
208.1121,
196.1121,
197.1073,
168.0808,
144.0808,
183.0917,
198.1277,
182.0964,
156.1019,
210.1277
] | [
1,
0.7160115362199131,
0.4849091048846165,
0.44632183455439417,
0.3995962837665035,
0.37373891956819266,
0.34027325783846135,
0.27653898459349274,
0.23324746515235703,
0.2150648041870171,
0.18645353308532397,
0.18237239374422873
] | 75 |
MassSpecGymID0000086 | train | MassSpecGym | MassSpecGymID0000086 | [M+H]+ | C18H22N2O2 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | Orbitrap | [
"C18H22N2O2",
"C16H18N2",
"C14H13N",
"C15H13N",
"C10H9N",
"C12H9N"
] | [
299.1754,
239.1543,
196.1121,
208.1121,
144.0808,
168.0808
] | [
1,
0.9372866423885491,
0.28832708856435946,
0.23557722725255087,
0.19573114213124082,
0.18242464197580327
] | 76 |
MassSpecGymID0000087 | train | MassSpecGym | MassSpecGymID0000087 | [M+H]+ | C18H22N2O2 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | Orbitrap | [
"C18H22N2O2",
"C16H18N2"
] | [
299.1754,
239.1543
] | [
1,
0.5481535642500193
] | 77 |
MassSpecGymID0000088 | train | MassSpecGym | MassSpecGymID0000088 | [M+H]+ | C18H22N2O2 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | Orbitrap | [
"C18H22N2O2",
"C16H18N2"
] | [
299.1754,
239.1543
] | [
1,
0.42952705386273404
] | 78 |
MassSpecGymID0000089 | train | MassSpecGym | MassSpecGymID0000089 | [M+Na]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C34H59N3O9",
"C16H27NO5",
"C28H48N2O8",
"C17H29NO5",
"C27H46N2O8",
"C11H17NO2",
"C20H42NO9"
] | [
676.4144,
336.1765,
563.3303,
350.1922,
549.3146,
218.1135,
463.2752
] | [
1,
0.4173417953838007,
0.3579498961141463,
0.28649970694938254,
0.2450715406979359,
0.18448315379468674,
0.17615626878153112
] | 79 |
MassSpecGymID0000090 | train | MassSpecGym | MassSpecGymID0000090 | [M+H]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C5H11N",
"C6H13N",
"C10H19NO2",
"C11H17NO2",
"C11H19NO3",
"C7H19N3O4",
"C11H21NO2",
"C9H11NO2"
] | [
86.0964,
100.1121,
186.1489,
196.1332,
214.1411,
210.1462,
200.1645,
166.0863
] | [
1,
0.7060442610052846,
0.3508890467414495,
0.3318284347522227,
0.24302069677099328,
0.23033248371224813,
0.20258588559186702,
0.18717648098795703
] | 80 |
MassSpecGymID0000091 | train | MassSpecGym | MassSpecGymID0000091 | [M+H]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C11H17NO2",
"C12H19NO2",
"C11H19NO3",
"C12H21NO3",
"C28H48N2O8",
"C27H46N2O8",
"C20H42NO9",
"C34H59N3O9",
"C11H27N3O7",
"C10H19NO2",
"C5H11N",
"C19H40NO9"
] | [
196.1332,
210.1489,
214.1411,
228.1567,
541.3483,
527.3327,
441.2932,
654.4324,
314.1935,
186.1489,
86.0964,
427.2776
] | [
1,
0.8028976551495494,
0.7372540563086402,
0.5369248441712194,
0.3822906566294109,
0.32109671923441246,
0.2739983121755955,
0.25310879886733306,
0.24302069677099328,
0.2346381364038145,
0.22147019900891643,
0.2191986497404764
] | 81 |
MassSpecGymID0000092 | train | MassSpecGym | MassSpecGymID0000092 | [M+H]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C5H11N",
"C11H17NO2",
"C11H19NO3",
"C6H13N",
"C12H19NO2",
"C10H19NO2",
"C11H27N3O7",
"C12H21NO3",
"C11H21NO2",
"C12H29N3O7",
"C10H17NO"
] | [
86.0964,
196.1332,
214.1411,
100.1121,
210.1489,
186.1489,
314.1935,
228.1567,
200.1645,
328.2092,
168.1383
] | [
1,
0.9658845339547232,
0.8004003002502189,
0.7632709758549597,
0.7269996757416942,
0.6793095476006954,
0.5246668231127972,
0.4901430813958718,
0.4703416005641232,
0.3001501125938321,
0.20010007506255473
] | 82 |
MassSpecGymID0000094 | train | MassSpecGym | MassSpecGymID0000094 | [M+H]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C11H17NO2",
"C11H19NO3",
"C7H19N3O4",
"C5H11N",
"C11H27N3O7",
"C10H19NO2",
"C6H13N",
"C12H21NO3",
"C11H21NO2",
"C12H29N3O7",
"C10H17NO"
] | [
196.1332,
214.1411,
210.1462,
86.0964,
314.1935,
186.1489,
100.1121,
228.1567,
200.1645,
328.2092,
168.1383
] | [
1,
0.7826957343774225,
0.7586669727723592,
0.6621468405410075,
0.5516378379918335,
0.5434107979193046,
0.5237120146361683,
0.5189116199019533,
0.4026936331284146,
0.31953419551294054,
0.17615626878153112
] | 83 |
MassSpecGymID0000095 | train | MassSpecGym | MassSpecGymID0000095 | [M+Na]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C11H17NO2",
"C16H27NO5",
"C12H19NO2",
"C9H19NO2",
"C17H29NO5",
"C8H19NO",
"C11H19NO3",
"C9H21NO",
"C10H21NO2",
"C3H8O",
"C3H8N3O2",
"C5H8O2",
"C12H21NO3",
"C6H13NO2",
"C11H21NO4",
"C15H25NO5",
"C16H29NO6"
] | [
218.1135,
336.1765,
232.1292,
196.1332,
350.1922,
168.1383,
236.1241,
182.154,
210.1489,
83.0491,
141.0509,
123.0417,
250.1397,
154.0836,
254.1346,
322.1609,
354.1871
] | [
1,
0.8948747402853657,
0.7283752676543394,
0.5969559082179825,
0.5893618136148179,
0.5773502691896257,
0.5091750772173156,
0.42092419409815013,
0.4125168725884678,
0.4076348441511915,
0.3874921291460643,
0.3716693935988517,
0.3287979746107146,
0.2589731010492539,
0.2191986497404764,
0.... | 84 |
MassSpecGymID0000096 | train | MassSpecGym | MassSpecGymID0000096 | [M+H]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C34H59N3O9",
"C11H17NO2",
"C12H19NO2",
"C11H19NO3",
"C12H21NO3"
] | [
654.4324,
196.1332,
210.1489,
214.1438,
228.1594
] | [
1,
0.41614080930998965,
0.3756875578737485,
0.2550785468538369,
0.17897494805707315
] | 85 |
MassSpecGymID0000097 | train | MassSpecGym | MassSpecGymID0000097 | [M+Na]+ | C34H59N3O9 | CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | null | [
"C28H48N2O8",
"C16H27NO5",
"C27H46N2O8",
"C17H29NO5",
"C20H42NO9",
"C19H40NO9",
"C16H29NO6",
"C11H17NO2",
"C17H31NO6",
"C12H19NO2",
"C32H47NO6",
"C23H42N2O7",
"C11H19NO3",
"C33H59N3O7",
"C12H21NO3",
"C29H51N3O7",
"C28H50N3O7",
"C34H36",
"C28H49N3O7",
"C34H43N2O3",
"C23H24N",
... | [
563.328125,
336.177032,
549.312866,
350.192596,
463.276215,
449.260681,
354.187439,
218.114456,
368.203094,
232.130096,
564.331299,
481.286652,
236.124878,
632.421875,
250.140579,
576.359131,
563.351257,
467.270966,
562.344055,
550.316284,
337.180206,
565.343323,
563.2981... | [
1,
0.7683688046765043,
0.6749062823829691,
0.573787190515787,
0.4667110347956217,
0.33051343391759436,
0.26836421147388484,
0.21822103473313476,
0.1899405170046665,
0.1872212327702176,
0.13573551488096253,
0.13176277926637706,
0.1285232663761702,
0.12663068348548073,
0.10297538540835863,... | 86 |
MassSpecGymID0000098 | train | MassSpecGym | MassSpecGymID0000098 | [M+Na]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C11H17NO2",
"C16H27NO5",
"C12H19NO2",
"C9H19NO2",
"C17H29NO5",
"C8H19NO",
"C11H19NO3",
"C9H21NO",
"C10H21NO2",
"C3H8O",
"C3H8N3O2",
"C5H8O2",
"C12H21NO3",
"C6H13NO2",
"C15H25NO5",
"C11H21NO4",
"C16H29NO6"
] | [
218.1135,
336.1765,
232.1292,
196.1332,
350.1922,
168.1383,
236.1241,
182.154,
210.1489,
83.0491,
141.0509,
123.0417,
250.1397,
154.0836,
322.1609,
254.1346,
354.1871
] | [
1,
0.8953885636973481,
0.7288603089755952,
0.5976864897251736,
0.5903906588014414,
0.5787477429761606,
0.5102518005847702,
0.4225804302141783,
0.4140422321454661,
0.4092837279931857,
0.38927968094931437,
0.3734947255317001,
0.33164683022757807,
0.2613478333562381,
0.22197954860752375,
... | 87 |
MassSpecGymID0000099 | train | MassSpecGym | MassSpecGymID0000099 | [M+Na]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C34H59N3O9",
"C16H27NO5",
"C28H48N2O8",
"C17H29NO5",
"C27H46N2O8",
"C11H17NO2",
"C20H42NO9"
] | [
676.4144,
336.1765,
563.3303,
350.1922,
549.3146,
218.1135,
463.2752
] | [
1,
0.41880435766596313,
0.3603026921908855,
0.2895134193781007,
0.24872619484083297,
0.18890722590732204,
0.17901664727058206
] | 88 |
MassSpecGymID0000102 | train | MassSpecGym | MassSpecGymID0000102 | [M+H]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C5H11N",
"C6H13N",
"C10H19NO2",
"C11H17NO2",
"C11H19NO3",
"C7H19N3O4",
"C11H21NO2",
"C9H11NO2"
] | [
86.0964,
100.1121,
186.1489,
196.1332,
214.1411,
210.1462,
200.1645,
166.0863
] | [
1,
0.7064464947892374,
0.35219518736064526,
0.3332638294204758,
0.24654297799775196,
0.2329501878084669,
0.20575033414310656,
0.19073730626177984
] | 89 |
MassSpecGymID0000103 | train | MassSpecGym | MassSpecGymID0000103 | [M+H]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C5H11N",
"C11H17NO2",
"C11H19NO3",
"C6H13N",
"C12H19NO2",
"C10H19NO2",
"C11H27N3O7",
"C12H21NO3",
"C11H21NO2",
"C12H29N3O7",
"C10H17NO"
] | [
86.0964,
196.1332,
214.1411,
100.1121,
210.1489,
186.1489,
314.1935,
228.1567,
200.1645,
328.2092,
168.1383
] | [
1,
0.9661500556331817,
0.8006296147407989,
0.7637816114570971,
0.7279865108640406,
0.679832427882048,
0.5258934492841683,
0.49180220617642617,
0.4716063718823146,
0.30224112890207383,
0.20296391304860084
] | 90 |
MassSpecGymID0000104 | train | MassSpecGym | MassSpecGymID0000104 | [M+H]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C11H17NO2",
"C11H19NO3",
"C7H19N3O4",
"C5H11N",
"C11H27N3O7",
"C10H19NO2",
"C6H13N",
"C12H21NO3",
"C11H21NO2",
"C12H29N3O7",
"C10H17NO"
] | [
196.1332,
214.1411,
210.1462,
86.0964,
314.1935,
186.1489,
100.1121,
228.1567,
200.1645,
328.2092,
168.1383
] | [
1,
0.7831271735803834,
0.7590602018285506,
0.6627411711973235,
0.5523642548174167,
0.5443955179830194,
0.5251716481303994,
0.5202487481964757,
0.4047610035564197,
0.32118790450451273,
0.17948058390812083
] | 91 |
MassSpecGymID0000105 | train | MassSpecGym | MassSpecGymID0000105 | [M+H]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C11H17NO2",
"C12H19NO2",
"C11H19NO3",
"C12H21NO3",
"C28H48N2O8",
"C27H46N2O8",
"C20H42NO9",
"C34H59N3O9",
"C11H27N3O7",
"C10H19NO2",
"C5H11N",
"C19H40NO9"
] | [
196.1332,
210.1489,
214.1411,
228.1567,
541.3483,
527.3327,
441.2932,
654.4324,
314.1935,
186.1489,
86.0964,
427.2776
] | [
1,
0.803541604398926,
0.7379359728323318,
0.5377352322472464,
0.38437613089264533,
0.3236693683375058,
0.27675104335846684,
0.2558024823960862,
0.2451118316197731,
0.237524588200885,
0.22447630164451657,
0.22187940418164098
] | 92 |
MassSpecGymID0000106 | train | MassSpecGym | MassSpecGymID0000106 | [M+H]+ | C34H59N3O9 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C34H59N3O9",
"C11H17NO2",
"C12H19NO2",
"C11H19NO3",
"C12H21NO3"
] | [
654.4324,
196.1332,
210.1489,
214.1438,
228.1594
] | [
1,
0.4183191245926966,
0.37693966360679,
0.25851707873949065,
0.18332738475197863
] | 93 |
MassSpecGymID0000107 | train | MassSpecGym | MassSpecGymID0000107 | [M+Na]+ | C34H59N3O9 | CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | Orbitrap | [
"C28H48N2O8",
"C16H27NO5",
"C27H46N2O8",
"C17H29NO5",
"C20H42NO9",
"C19H40NO9",
"C16H29NO6",
"C11H17NO2",
"C17H31NO6",
"C12H19NO2",
"C32H47NO6",
"C23H42N2O7",
"C11H19NO3",
"C33H59N3O7",
"C12H21NO3",
"C29H51N3O7",
"C28H50N3O7",
"C34H36",
"C28H49N3O7",
"C34H43N2O3",
"C23H24N",
... | [
563.328125,
336.177032,
549.312866,
350.192596,
463.276215,
449.260681,
354.187439,
218.114456,
368.203094,
232.130096,
564.331299,
481.286652,
236.124878,
632.421875,
250.140579,
576.359131,
563.351257,
467.270966,
562.344055,
550.316284,
337.180206,
565.343323,
563.2981... | [
1,
0.7683688057640903,
0.6749062855333716,
0.573787189404916,
0.4667110310513739,
0.33051344126942434,
0.26836421416944106,
0.21822103990203734,
0.18994052396728012,
0.18722122151952764,
0.13573552827063026,
0.13176279194775697,
0.12852327053322088,
0.12663069807901883,
0.102975365153732... | 94 |
MassSpecGymID0000108 | train | MassSpecGym | MassSpecGymID0000108 | [M+H]+ | C17H22O8 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | Orbitrap | [
"C8H8O2",
"C11H10O2",
"C14H12O3",
"C13H12O2",
"C12H12O3",
"C11H12O2",
"C11H10O",
"C12H12O2",
"C10H12O2",
"C14H14O4",
"C13H12O3",
"C10H10O2",
"C5H6O2",
"C10H10O",
"C12H10O2",
"C7H8O2",
"C7H6O2",
"C12H12O",
"C11H10O3",
"C14H12O2",
"C10H8O2",
"C7H8O",
"C13H12O",
"C14H10O2"... | [
137.0597,
175.0754,
229.0859,
201.091,
205.0859,
177.091,
159.0804,
189.091,
165.091,
247.0965,
217.0859,
163.0754,
99.0441,
147.0804,
187.0754,
125.0597,
123.0441,
173.0961,
191.0703,
213.091,
161.0597,
109.0648,
185.0961,
211.0754,
153.0546,
219.1016,
71.0491,
... | [
1,
0.9299811099505543,
0.7704502538085074,
0.6873663306217962,
0.6621468405410075,
0.5885119763831034,
0.49924868477468143,
0.49116315134712746,
0.4756324486683244,
0.469276272807629,
0.468208521087794,
0.46606567908098234,
0.46499055497527714,
0.43610800289628965,
0.4221115707703097,
... | 95 |
MassSpecGymID0000109 | train | MassSpecGym | MassSpecGymID0000109 | [M+H]+ | C17H22O8 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | Orbitrap | [
"C8H8O2",
"C11H10O2",
"C11H10O",
"C13H12O2",
"C10H10O",
"C9H10",
"C12H10O2",
"C10H10",
"C7H8O",
"C8H8O",
"C12H12O",
"C12H12O3",
"C14H12O3",
"C12H12O2",
"C10H8O2",
"C7H6",
"C11H12O2",
"C10H10O2",
"C7H6O2",
"C7H8O2",
"C11H12",
"C7H6O",
"C9H10O",
"C4H4O",
"C14H10O2",
"... | [
137.0597,
175.0754,
159.0804,
201.091,
147.0804,
119.0855,
187.0754,
131.0855,
109.0648,
121.0648,
173.0961,
205.0859,
229.0859,
189.091,
161.0597,
91.0542,
177.091,
163.0754,
123.0441,
125.0597,
145.1012,
107.0491,
135.0804,
69.0335,
211.0754,
99.0441,
95.0491,
... | [
1,
0.8606629658238704,
0.5919040043371478,
0.5516378379918335,
0.483977514182461,
0.46391293926254656,
0.4451945621839941,
0.44180900307168386,
0.43495883620084,
0.429166848887684,
0.39643051996176726,
0.3809791925356884,
0.3796631983009996,
0.3770174294938394,
0.3756875578737485,
0.37... | 96 |
MassSpecGymID0000110 | train | MassSpecGym | MassSpecGymID0000110 | [M+H]+ | C17H22O8 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | Orbitrap | [
"C8H8O2",
"C11H10O2",
"C14H12O3",
"C12H12O3",
"C13H12O2",
"C14H14O4",
"C11H12O2",
"C13H12O3",
"C10H12O2",
"C5H6O2",
"C12H12O2",
"C10H10O2",
"C11H10O3",
"C11H10O",
"C10H10O",
"C14H12O2",
"C7H8O2",
"C12H10O2",
"C13H14O3",
"C12H12O",
"C7H6O2",
"C14H14O3",
"C15H14O4",
"C8H8... | [
137.0597,
175.0754,
229.0859,
205.0859,
201.091,
247.0965,
177.091,
217.0859,
165.091,
99.0441,
189.091,
163.0754,
191.0703,
159.0804,
147.0804,
213.091,
125.0597,
187.0754,
219.1016,
173.0961,
123.0441,
231.1016,
259.0965,
153.0546,
161.0597,
185.0961,
277.107,
... | [
1,
0.958080329574675,
0.9321313581619647,
0.8022740452262205,
0.7372540563086402,
0.6733895257972561,
0.6491697939841482,
0.5721252724074749,
0.5561558318576811,
0.5265712461550452,
0.513091866300045,
0.4671383287830471,
0.44294039801783286,
0.4395374764376676,
0.431492973507317,
0.423... | 97 |
MassSpecGymID0000111 | train | MassSpecGym | MassSpecGymID0000111 | [M+H]+ | C17H22O8 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | Orbitrap | [
"C14H14O4",
"C14H12O3",
"C11H10O2",
"C12H12O3",
"C8H8O2",
"C15H16O5",
"C13H12O3",
"C17H22O8",
"C17H20O7",
"C13H12O2",
"C15H14O4",
"C11H12O2",
"C14H14O3",
"C12H14O4",
"C5H6O2",
"C13H14O3",
"C10H12O2",
"C15H18O6",
"C12H12O2",
"C11H10O3",
"C14H12O2",
"C11H12O3",
"C10H10O2",
... | [
247.0965,
229.0859,
175.0754,
205.0859,
137.0597,
277.107,
217.0859,
355.1387,
337.1282,
201.091,
259.0965,
177.091,
231.1016,
223.0965,
99.0441,
219.1016,
165.091,
295.1176,
189.091,
191.0703,
213.091,
193.0859,
163.0754,
125.0597,
153.0546,
123.0441,
203.1067,
... | [
1,
0.926206163798243,
0.8489527199560177,
0.8352830045545627,
0.8066291903041016,
0.6822502953209075,
0.6085806194501846,
0.5790814582900538,
0.5773502691896257,
0.5729994138987651,
0.5606374178685493,
0.5284688063445933,
0.48086508630927993,
0.4798231239011207,
0.47352320346971827,
0.... | 98 |
MassSpecGymID0000112 | train | MassSpecGym | MassSpecGymID0000112 | [M+Na]+ | C17H22O8 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | Orbitrap | [
"C17H22O8",
"C14H16O5"
] | [
377.1207,
287.089
] | [
1,
0.2098667292451189
] | 99 |
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