ACCESSION: MSBNK-RIKEN-PR308897
RECORD_TITLE: Medicagenic acid base -H2O + O-HexA; 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$NAME: Medicagenic acid base -H2O + O-HexA
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₃₆H₅₄O₁₁
CH$EXACT_MASS: 662.817
CH$SMILES: O=CC6(C)(C(OC1OC(C(=O)O)C(O)C(O)C1(O))C(O)CC5(C)(C6(CCC3(C)(C5(CC=C2C4CC(C)(C)CCC4(C(=O)O)(CCC23(C)))))))
CH$IUPAC: InChI=1S/C36H54O11/c1-31(2)11-13-36(30(44)45)14-12-34(5)18(19(36)15-31)7-8-22-32(3)16-20(38)27(33(4,17-37)21(32)9-10-35(22,34)6)47-29-25(41)23(39)24(40)26(46-29)28(42)43/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45)
CH$LINK: INCHIKEY WFAOGVATCATFDU-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 7.76
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 661.3578

PK$SPLASH: splash10-03di-0000109000-eaa7eed519202beaa9ad
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  71.01375 27.0 8
  112.01277 24.0 7
  113.02402 50.0 15
  113.0285 21.0 6
  175.01804 25.0 7
  315.00714 25.0 7
  431.52316 20.0 6
  439.30859 22.0 7
  440.33078 25.0 7
  449.29166 18.0 5
  450.32578 18.0 5
  454.33868 25.0 7
  455.32083 18.0 5
  457.31815 33.0 10
  458.34393 26.0 8
  463.30966 19.0 6
  467.32834 161.0 48
  468.31934 43.0 13
  468.33694 22.0 7
  470.32446 18.0 5
  471.08881 36.0 11
  485.32196 77.0 23
  487.72281 52.0 15
  513.82574 20.0 6
  525.33545 20.0 6
  619.36047 40.0 12
  619.38287 110.0 33
  619.7309 27.0 8
  661.35736 3381.0 999
//