MassBank Record: MSBNK-RIKEN-PR310402
ACCESSION: MSBNK-RIKEN-PR310402
RECORD_TITLE: Licoricesaponin H2; 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: Annotation level-1
CH$NAME: Licoricesaponin H2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H62O16
CH$EXACT_MASS: 822.942
CH$SMILES: CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
CH$LINK: INCHIKEY
LPLVUJXQOOQHMX-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.03
AC$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$FOCUSED_ION: PRECURSOR_M/Z 823.41106
PK$SPLASH: splash10-0udi-0000900010-5101df6d4eabbfe72098
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
95.08321 18.0 2
96.29977 17.0 2
121.10146 20.0 2
123.11365 18.0 2
131.09152 18.0 2
141.01654 17.0 2
147.11642 20.0 2
149.12769 18.0 2
157.08745 20.0 2
160.1207 24.0 2
163.14612 17.0 2
165.1152 31.0 3
165.13219 24.0 2
167.04482 21.0 2
175.1481 18.0 2
175.16583 30.0 3
176.15147 24.0 2
182.3382 20.0 2
186.52667 37.0 3
187.14842 19.0 2
189.16635 138.0 13
192.18715 20.0 2
201.16681 40.0 4
205.15382 17.0 2
210.15921 24.0 2
214.1609 20.0 2
217.16112 43.0 4
217.17178 20.0 2
217.19006 19.0 2
218.16537 17.0 2
220.17796 20.0 2
221.15558 17.0 2
231.16602 43.0 4
231.18086 23.0 2
235.15672 34.0 3
235.17003 94.0 9
235.1846 23.0 2
236.17908 35.0 3
239.21536 17.0 2
241.19106 17.0 2
244.22321 20.0 2
244.80376 20.0 2
245.19142 44.0 4
246.21936 19.0 2
248.16275 19.0 2
249.07552 33.0 3
254.9595 31.0 3
261.15616 44.0 4
263.05042 25.0 2
263.16507 40.0 4
267.00473 17.0 2
267.2103 20.0 2
267.21863 17.0 2
268.43097 17.0 2
271.1713 21.0 2
271.21252 20.0 2
273.17941 34.0 3
273.22668 19.0 2
276.20352 18.0 2
279.21909 20.0 2
283.20383 40.0 4
284.19617 22.0 2
285.21329 18.0 2
286.186 17.0 2
289.17365 37.0 3
289.19443 18.0 2
292.19684 18.0 2
297.21292 20.0 2
301.22061 58.0 5
302.853 45.0 4
303.0546 21.0 2
303.1936 17.0 2
305.95782 29.0 3
307.23599 18.0 2
312.24292 17.0 2
313.22763 19.0 2
315.96396 22.0 2
317.2009 18.0 2
323.23682 17.0 2
333.25388 20.0 2
342.63199 28.0 3
353.06201 24.0 2
365.32486 17.0 2
369.23987 18.0 2
369.27155 18.0 2
370.24646 20.0 2
379.27502 22.0 2
389.30634 20.0 2
389.32062 51.0 5
395.30627 18.0 2
400.31723 17.0 2
407.33542 103.0 10
408.33466 33.0 3
409.35165 18.0 2
409.69403 26.0 2
411.27484 18.0 2
411.34473 17.0 2
419.93845 20.0 2
429.12677 18.0 2
432.24661 25.0 2
435.32632 199.0 19
435.35315 18.0 2
436.3024 19.0 2
436.3287 20.0 2
440.14935 17.0 2
453.26654 17.0 2
453.29761 119.0 11
453.3371 10592.0 999
453.43808 18.0 2
453.54959 20.0 2
453.96838 24.0 2
454.29724 55.0 5
454.34149 3825.0 361
455.29492 19.0 2
455.34067 811.0 76
455.57001 17.0 2
456.33011 17.0 2
464.81021 35.0 3
471.31836 33.0 3
471.34766 448.0 42
472.34637 101.0 10
472.36633 90.0 8
473.35077 20.0 2
473.49002 18.0 2
474.36319 27.0 3
474.64233 36.0 3
499.80289 18.0 2
500.60721 20.0 2
506.47803 17.0 2
557.41174 24.0 2
580.58234 20.0 2
647.30884 17.0 2
647.32898 31.0 3
647.37793 962.0 91
647.40137 293.0 28
648.31403 21.0 2
648.37164 163.0 15
648.39746 299.0 28
649.36688 17.0 2
649.38715 20.0 2
651.40051 18.0 2
716.3999 21.0 2
817.63586 19.0 2
823.22174 17.0 2
823.354 91.0 9
823.41345 3063.0 289
//