ACCESSION: MSBNK-RIKEN-PR301879
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: splash10-0ug0-1951000000-f8bb63f895c904b306a6
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
60.17719 66.0 66
60.36155 66.0 66
69.01514 103.0 103
71.01369 124.0 124
83.05518 76.0 76
85.03083 138.0 138
85.53136 66.0 66
93.07123 59.0 59
95.0817 97.0 97
96.04784 66.0 66
97.02902 83.0 83
100.76615 69.0 69
105.06631 69.0 69
107.08324 138.0 138
109.09653 162.0 162
109.10211 66.0 66
109.48701 72.0 72
111.04268 79.0 79
111.07938 69.0 69
111.08624 90.0 90
112.08034 76.0 76
113.97121 97.0 97
115.03722 79.0 79
120.09347 62.0 62
120.97561 62.0 62
121.1007 266.0 266
122.10478 62.0 62
127.0972 59.0 59
129.04941 93.0 93
129.05615 255.0 255
135.04454 121.0 121
135.11371 62.0 62
139.03362 59.0 59
139.11156 62.0 62
141.05484 117.0 117
145.10101 72.0 72
145.10841 166.0 166
147.03067 83.0 83
147.05983 62.0 62
147.0705 72.0 72
147.11244 279.0 279
147.12158 100.0 100
148.95174 62.0 62
149.13477 59.0 59
150.13734 169.0 169
151.04108 69.0 69
153.07947 76.0 76
153.08733 62.0 62
159.11287 124.0 124
159.12201 72.0 72
161.1322 410.0 410
163.14284 83.0 83
163.14978 134.0 134
164.1507 62.0 62
166.13882 62.0 62
169.05107 59.0 59
173.11725 62.0 62
173.1304 221.0 221
175.13654 69.0 69
177.15997 431.0 431
181.16679 79.0 79
185.12608 72.0 72
187.14403 141.0 141
188.14589 90.0 90
189.16219 1000.0 999
190.16666 186.0 186
190.17815 72.0 72
191.16689 59.0 59
191.17741 234.0 234
201.16656 676.0 675
202.17366 203.0 203
203.179 521.0 520
207.13118 72.0 72
207.15399 69.0 69
207.17181 148.0 148
212.1521 72.0 72
213.15512 76.0 76
215.14789 103.0 103
215.15845 83.0 83
215.17519 141.0 141
215.18517 128.0 128
218.1492 76.0 76
219.17114 72.0 72
219.33286 86.0 86
225.07918 62.0 62
225.16188 69.0 69
227.08856 90.0 90
227.18636 62.0 62
228.19711 86.0 86
229.15958 69.0 69
229.18684 97.0 97
229.20041 90.0 90
233.19858 62.0 62
235.16626 69.0 69
235.174 86.0 86
243.08913 69.0 69
243.10008 107.0 107
248.18042 66.0 66
254.20941 59.0 59
262.18289 59.0 59
265.1972 107.0 107
267.21652 72.0 72
268.21359 62.0 62
270.74387 59.0 59
271.1514 59.0 59
273.21777 69.0 69
281.23428 72.0 72
282.23285 62.0 62
299.27335 59.0 59
325.22873 69.0 69
326.23874 66.0 66
327.22543 72.0 72
335.21951 62.0 62
351.26233 62.0 62
362.29208 110.0 110
363.30161 97.0 97
389.31766 69.0 69
391.33276 266.0 266
391.37213 72.0 72
392.34106 145.0 145
397.30893 93.0 93
409.3454 66.0 66
409.36185 59.0 59
435.31894 86.0 86
437.32715 66.0 66
438.35294 83.0 83
622.40619 83.0 83
//
