ACCESSION: MSBNK-RIKEN-PR308695
RECORD_TITLE: Saikosaponin a; 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$NAME: Saikosaponin a
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₈O₁₃
CH$EXACT_MASS: 780.993
CH$SMILES: CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC36)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3
CH$LINK: INCHIKEY KYWSCMDFVARMPN-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 7.13
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$SPLASH: splash10-004i-0000001910-78c00a2249b707fd58fb
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  59.01238 47.0 5
  69.20248 30.0 3
  85.02858 21.0 2
  89.02301 22.0 2
  90.03009 23.0 2
  95.01258 18.0 2
  101.02304 108.0 11
  103.03659 19.0 2
  109.02355 21.0 2
  113.02428 42.0 4
  138.06351 35.0 3
  143.03696 60.0 6
  145.04974 144.0 14
  150.59332 25.0 2
  161.04253 62.0 6
  161.05133 20.0 2
  162.04224 24.0 2
  210.67929 22.0 2
  249.09827 19.0 2
  260.26694 21.0 2
  327.13571 18.0 2
  351.35916 18.0 2
  380.9787 41.0 4
  386.2442 25.0 2
  387.86053 20.0 2
  426.3186 44.0 4
  453.11166 21.0 2
  457.36435 28.0 3
  462.78943 18.0 2
  493.48322 20.0 2
  540.02411 27.0 3
  546.73993 20.0 2
  573.02985 22.0 2
  582.1366 30.0 3
  617.40552 1826.0 182
  617.45807 25.0 2
  618.41132 421.0 42
  618.42621 189.0 19
  619.39612 43.0 4
  619.41467 18.0 2
  620.43115 38.0 4
  623.07172 23.0 2
  643.67096 19.0 2
  700.33038 21.0 2
  746.69244 18.0 2
  779.40955 23.0 2
  779.4563 10005.0 999
  779.53082 50.0 5
  780.35803 24.0 2
  780.46136 4443.0 444
  780.51343 18.0 2
  780.56659 21.0 2
  781.46222 1112.0 111
  781.53381 58.0 6
  782.4765 124.0 12
  792.22845 22.0 2
  825.22528 22.0 2
  825.46283 2913.0 291
  825.60162 20.0 2
//