ACCESSION: MSBNK-RIKEN-PR308903
RECORD_TITLE: Hederagenin base + O-AcetylHex; 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-3

CH$NAME: Hederagenin base + O-AcetylHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₃₈H₆₀O₁₀
CH$EXACT_MASS: 676.888
CH$SMILES: CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C38H60O10/c1-21(40)46-19-24-28(41)29(42)30(43)31(47-24)48-27-11-12-34(4)25(35(27,5)20-39)10-13-37(7)26(34)9-8-22-23-18-33(2,3)14-16-38(23,32(44)45)17-15-36(22,37)6/h8,23-31,39,41-43H,9-20H2,1-7H3,(H,44,45)
CH$LINK: INCHIKEY VBPRYVPCTXJOKZ-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 8.89
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 675.4115

PK$SPLASH: splash10-004i-0000009000-013222e207d611cef69b
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  317.76141 19.0 15
  614.36554 20.0 16
  615.3725 95.0 77
  615.39252 389.0 313
  616.37689 104.0 84
  616.39191 208.0 168
  616.91681 25.0 20
  617.3775 23.0 19
  618.4032 20.0 16
  633.38525 47.0 38
  633.40051 134.0 108
  634.41907 36.0 29
  673.41071 18.0 15
  674.40118 20.0 16
  675.41187 1240.0 999
//