ACCESSION: MSBNK-RIKEN-PR308899
RECORD_TITLE: Medicagenic acid base + O-Hex; 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$NAME: Medicagenic acid base + O-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₃₆H₅₆O₁₁
CH$EXACT_MASS: 664.833
CH$SMILES: O=C(O)C6(C)(C(OC1OC(CO)C(O)C(O)C1(O))C(O)CC5(C)(C6(CCC3(C)(C5(CC=C2C4CC(C)(C)CCC4(C(=O)O)(CCC23(C)))))))
CH$IUPAC: InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)
CH$LINK: INCHIKEY XCHARIIIZLLEBL-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 7.27
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 663.3735

PK$SPLASH: splash10-03di-0100109000-bfca23e822f65446e2ca
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  59.00835 24.0 8
  59.01455 21.0 7
  85.02781 25.0 8
  89.02352 119.0 40
  101.01795 21.0 7
  101.02811 26.0 9
  102.02551 26.0 9
  113.01973 20.0 7
  113.02467 29.0 10
  119.02988 20.0 7
  131.03352 18.0 6
  158.02231 18.0 6
  161.04819 40.0 13
  175.01915 42.0 14
  179.05484 99.0 33
  432.71313 19.0 6
  439.31802 339.0 114
  439.33228 105.0 35
  440.32233 83.0 28
  440.35632 20.0 7
  441.33646 18.0 6
  487.34021 45.0 15
  558.94421 20.0 7
  651.3772 20.0 7
  663.37427 2972.0 999
//