ACCESSION: MSBNK-RIKEN-PR301876
RECORD_TITLE: alpha-Hederin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: alpha-Hederin
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C41H66O12
CH$EXACT_MASS: 750.967
CH$SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
CH$LINK: INCHIKEY
KEOITPILCOILGM-LLJOFIFVSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.95935
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 751.462704
PK$SPLASH: splash10-0uds-1970000000-39852117dad3c4f54c27
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
73.02748 70.0 70
81.06873 158.0 158
83.04945 62.0 62
85.02369 482.0 482
86.02765 74.0 74
95.08463 250.0 250
97.0323 228.0 228
99.05458 66.0 66
107.0846 158.0 158
109.02667 85.0 85
109.09568 107.0 107
109.1018 74.0 74
111.08324 195.0 195
112.04236 88.0 88
113.05594 74.0 74
115.03725 85.0 85
115.04441 246.0 246
119.08318 261.0 261
121.10023 147.0 147
127.0337 88.0 88
127.25925 66.0 66
129.05156 290.0 290
129.0592 99.0 99
130.05545 62.0 62
131.08441 92.0 92
133.0999 136.0 136
135.11221 81.0 81
135.12498 121.0 121
139.03378 199.0 199
139.04253 66.0 66
147.06676 206.0 206
147.11742 415.0 415
149.11281 66.0 66
149.13391 485.0 485
151.14325 77.0 77
153.05461 162.0 162
153.09413 74.0 74
155.94991 66.0 66
157.05132 62.0 62
157.08484 62.0 62
159.06299 74.0 74
159.11922 158.0 158
160.11209 66.0 66
161.05939 99.0 99
161.12991 221.0 221
161.13914 70.0 70
163.14307 140.0 140
163.15335 199.0 199
171.11522 107.0 107
173.12967 74.0 74
175.15244 132.0 132
175.16054 103.0 103
177.16776 62.0 62
179.67201 66.0 66
181.04561 88.0 88
187.15208 74.0 74
189.1676 496.0 496
190.16862 77.0 77
191.17667 199.0 199
192.10435 74.0 74
192.18535 74.0 74
193.16084 96.0 96
201.15703 217.0 217
201.16902 136.0 136
202.11508 66.0 66
202.16589 298.0 298
203.18217 1000.0 999
204.18034 371.0 371
205.18875 77.0 77
207.16978 88.0 88
207.17738 92.0 92
208.16786 88.0 88
213.16045 140.0 140
215.17433 110.0 110
215.18483 268.0 268
216.1828 70.0 70
217.18364 66.0 66
219.17989 162.0 162
221.1972 118.0 118
225.08131 66.0 66
225.16165 74.0 74
227.09358 66.0 66
229.19826 184.0 184
230.18878 85.0 85
235.1705 62.0 62
238.17026 74.0 74
239.17967 66.0 66
241.19281 143.0 143
243.20483 118.0 118
243.21492 62.0 62
247.16911 70.0 70
247.17848 85.0 85
247.19164 99.0 99
253.19516 74.0 74
256.22589 195.0 195
257.22623 88.0 88
261.18973 213.0 213
265.2002 74.0 74
267.20901 199.0 199
271.16861 103.0 103
273.21735 62.0 62
283.2381 74.0 74
285.23917 88.0 88
289.2171 88.0 88
331.24457 66.0 66
339.22766 62.0 62
368.2923 66.0 66
391.3172 92.0 92
409.33649 162.0 162
409.34891 114.0 114
//
