ACCESSION: MSBNK-RIKEN-PR303862
RECORD_TITLE: Saikosaponin b2; 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: registered in RIKEN PlaSMA

CH$NAME: Saikosaponin b2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₈O₁₃
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
CH$LINK: INCHIKEY WRYJYFCCMSVEPQ-ORAXXRKOSA-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 7.1008
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 781.4732687

PK$SPLASH: splash10-0a59-0000904600-76f5446efdd5ddd3cdd3
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  201.1608 28.0 28
  349.29608 28.0 28
  388.30389 34.0 34
  402.88879 37.0 37
  417.31992 32.0 32
  419.31641 96.0 96
  422.33548 27.0 27
  422.35092 32.0 32
  437.34875 56.0 56
  455.2204 27.0 27
  455.35291 1000.0 999
  456.33142 52.0 52
  456.35385 152.0 152
  459.31653 27.0 27
  473.33392 28.0 28
  473.36008 250.0 250
  474.32706 44.0 44
  474.38773 35.0 35
  512.48987 35.0 35
  553.40326 25.0 25
  583.38428 43.0 43
  583.40735 31.0 31
  600.41595 27.0 27
  601.39575 50.0 50
  601.41943 179.0 179
  603.43207 38.0 38
  608.17542 34.0 34
  617.40839 50.0 50
  619.4057 129.0 129
  619.42865 306.0 306
  620.44714 129.0 129
  621.42365 30.0 30
  635.40204 30.0 30
  636.40308 25.0 25
  763.31848 27.0 27
  763.4292 133.0 133
  763.45807 56.0 56
  763.49536 41.0 41
  764.45709 56.0 56
  764.47479 130.0 130
  764.51843 30.0 30
  781.45074 226.0 226
  781.48962 705.0 704
//