ACCESSION: MSBNK-RIKEN-PR308696
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: Annotation level-1

CH$NAME: Saikosaponin b2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₈O₁₃
CH$EXACT_MASS: 780.993
CH$SMILES: CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC43C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
CH$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
CH$LINK: INCHIKEY WRYJYFCCMSVEPQ-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 7.11
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 825.4642

PK$SPLASH: splash10-004i-0000001910-c99f5d306bb6eca2001a
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  59.01194 52.0 5
  84.43872 24.0 2
  85.02753 18.0 2
  89.02514 62.0 6
  99.04821 19.0 2
  101.02153 87.0 9
  103.03857 20.0 2
  103.04471 21.0 2
  113.02254 33.0 3
  127.04021 49.0 5
  143.03435 18.0 2
  145.05345 154.0 15
  146.05585 40.0 4
  161.04527 102.0 10
  162.04071 20.0 2
  162.04843 22.0 2
  179.04932 18.0 2
  253.30528 19.0 2
  307.11166 18.0 2
  316.64505 18.0 2
  320.00867 20.0 2
  337.62747 20.0 2
  372.62842 23.0 2
  379.30655 20.0 2
  403.29932 25.0 2
  424.18234 19.0 2
  431.91953 18.0 2
  434.34335 24.0 2
  439.3255 22.0 2
  440.32272 20.0 2
  457.383 20.0 2
  462.18933 18.0 2
  491.66638 20.0 2
  499.3504 21.0 2
  538.23096 18.0 2
  541.36108 19.0 2
  554.5119 27.0 3
  557.87708 20.0 2
  577.47217 29.0 3
  582.383 36.0 4
  595.00995 23.0 2
  617.35699 19.0 2
  617.4082 1433.0 142
  618.40143 320.0 32
  618.42297 158.0 16
  619.4231 63.0 6
  619.47437 18.0 2
  689.74072 22.0 2
  779.46033 10077.0 999
  779.52405 37.0 4
  780.33356 36.0 4
  780.39215 42.0 4
  780.46216 4723.0 468
  781.46429 994.0 99
  781.51807 20.0 2
  782.45776 129.0 13
  782.4917 37.0 4
  783.40601 20.0 2
  785.4729 21.0 2
  811.40186 23.0 2
  825.4657 2821.0 280
//