ACCESSION: MSBNK-RIKEN-PR308904
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 721.4152

PK$SPLASH: splash10-004i-0000009100-4f3766435028fa9d53c7
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  145.53587 30.0 7
  155.97206 25.0 6
  343.1507 18.0 4
  403.84894 28.0 6
  422.2951 40.0 9
  434.54941 27.0 6
  540.08704 20.0 4
  615.39551 18.0 4
  617.39789 22.0 5
  625.25592 21.0 5
  634.49792 21.0 5
  675.30371 20.0 4
  675.33459 20.0 4
  675.4101 4467.0 999
  675.46301 19.0 4
  676.34845 18.0 4
  676.41577 1697.0 380
  676.48553 24.0 5
  677.40997 406.0 91
  677.42712 178.0 40
  678.43201 84.0 19
  721.34564 18.0 4
  721.41388 851.0 190
//