ACCESSION: MSBNK-RIKEN-PR310665
RECORD_TITLE: Soyasapogenol E base + O-Hex-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$NAME: Soyasapogenol E base + O-Hex-HexA
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₆O₁₄
CH$EXACT_MASS: 794.976
CH$SMILES: O=C(O)C7OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(=O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC6OC(CO)C(O)C(O)C6(O))C(O)C7(O)
CH$IUPAC: InChI=1S/C42H66O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-24,26-33,35-36,43-44,46-50H,9-19H2,1-7H3,(H,51,52)
CH$LINK: INCHIKEY YDNHBSRZSMNZPB-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 POSITIVE
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 7.84
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 795.4541

PK$SPLASH: splash10-000b-0120910400-717d408e5d1de4120408
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  85.02625 20.0 106
  141.01865 21.0 111
  149.12158 21.0 111
  151.11565 20.0 106
  163.05447 19.0 100
  193.16629 21.0 111
  201.16258 21.0 111
  216.02612 33.0 174
  217.1521 20.0 106
  220.1776 23.0 122
  241.16383 22.0 116
  246.18234 18.0 95
  273.21964 23.0 122
  301.23611 17.0 90
  381.31027 19.0 100
  409.35083 20.0 106
  421.29349 26.0 137
  421.35074 45.0 238
  422.34778 18.0 95
  439.34558 79.0 418
  439.367 86.0 455
  440.34256 42.0 222
  440.3692 88.0 465
  441.36557 18.0 95
  442.37964 22.0 116
  457.37643 20.0 106
  499.08881 23.0 122
  581.396 17.0 90
  597.37726 37.0 196
  597.40021 21.0 111
  597.41583 18.0 95
  616.37762 27.0 143
  633.42059 22.0 116
  795.40106 64.0 338
  795.45471 189.0 999
//