MassBank MassBank Search Contents Download

MassBank Record: PR308922

Soyasapogenol B base + O-HexA+HexA+dHex; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR308922
RECORD_TITLE: Soyasapogenol B base + O-HexA+HexA+dHex; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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-3

CH$NAME: Soyasapogenol B base + O-HexA+HexA+dHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C48H74O19
CH$EXACT_MASS: 955.101
CH$SMILES: O=C(O)C8OC(OC1C(OC(C(=O)O)C(O)C1(O))OC4CCC5(C)(C6C=CC3=C2CC(C)(C)CC(O)C2(C)CCC3(C)C6(C)(CCC5(C4(C)(CO)))))C(OC7OC(C)C(O)C(O)C7(O))C(O)C8(O)
CH$IUPAC: InChI=1S/C48H74O19/c1-20-27(51)28(52)33(57)40(62-20)66-37-32(56)30(54)35(39(60)61)65-42(37)67-36-31(55)29(53)34(38(58)59)64-41(36)63-26-12-13-45(5)23(46(26,6)19-49)11-14-48(8)24(45)10-9-21-22-17-43(2,3)18-25(50)44(22,4)15-16-47(21,48)7/h9-10,20,23-37,40-42,49-57H,11-19H2,1-8H3,(H,58,59)(H,60,61)
CH$LINK: INCHIKEY NWEOPKVXZATAQT-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 NEGATIVE
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 7.57
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 953.4727

PK$SPLASH: splash10-0udi-0001000009-4ccb3d3bde5002e66cac
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  113.02482 33.0 37
  253.05412 18.0 20
  321.08401 23.0 26
  333.53137 19.0 21
  339.09494 50.0 56
  340.10999 23.0 26
  435.10324 20.0 22
  497.1167 65.0 72
  498.12857 23.0 26
  541.97583 22.0 24
  575.12262 19.0 21
  577.17041 20.0 22
  921.27661 20.0 22
  951.52966 18.0 20
  953.46814 900.0 999
  953.54419 42.0 47
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze