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MassBank Record: PR308902

Hederagenin base -2H + 1O, O-AcetylHex; LC-ESI-QTOF; MS2

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

ACCESSION: PR308902
RECORD_TITLE: Hederagenin base -2H + 1O, O-AcetylHex; 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$NAME: Hederagenin base -2H + 1O, O-AcetylHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C38H58O11
CH$EXACT_MASS: 690.871
CH$SMILES: CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3C(=O)C=C3C5CC(C)(CCC5(C)CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C38H58O11/c1-20(40)47-18-24-27(42)28(43)29(44)31(48-24)49-26-9-10-35(4)25(36(26,5)19-39)8-11-38(7)30(35)23(41)16-21-22-17-34(3,32(45)46)13-12-33(22,2)14-15-37(21,38)6/h16,22,24-31,39,42-44H,8-15,17-19H2,1-7H3,(H,45,46)
CH$LINK: INCHIKEY XLTWUPQILPHRFU-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 8.15
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 735.3943

PK$SPLASH: splash10-000i-0000009000-3bdb9b3bbec9a619d965
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  61.35287 29.0 11
  333.53873 20.0 8
  357.51331 20.0 8
  629.3515 22.0 9
  629.37738 18.0 7
  630.3786 31.0 12
  631.37659 20.0 8
  689.38873 2581.0 999
  689.48419 20.0 8
  690.39087 1039.0 402
  691.39807 96.0 37
  691.42352 114.0 44
  692.36957 23.0 9
  692.40674 47.0 18
  735.34888 21.0 8
  735.38196 107.0 41
  735.40808 221.0 86
//

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