ACCESSION: MSBNK-RIKEN-PR307741
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: registered in RIKEN PlaSMA

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 7.132916
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 825.46419515183

PK$SPLASH: splash10-014i-3900008010-de909f6ad0253fa73f70
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  59.01211 103.0 103
  69.03274 8.0 8
  71.00766 10.0 10
  71.01382 70.0 70
  73.03255 22.0 22
  81.02998 9.0 9
  81.0358 26.0 26
  83.0173 18.0 18
  83.05347 13.0 13
  85.02937 127.0 127
  86.03799 9.0 9
  86.15517 8.0 8
  87.02545 8.0 8
  87.04839 8.0 8
  89.02333 91.0 91
  89.76672 8.0 8
  90.01149 8.0 8
  95.0085 9.0 9
  95.01598 11.0 11
  97.02879 10.0 10
  99.01462 9.0 9
  99.04285 58.0 58
  101.02325 351.0 351
  102.02679 18.0 18
  103.03835 58.0 58
  104.03746 11.0 11
  109.02585 19.0 19
  109.03371 9.0 9
  113.02353 119.0 119
  113.03317 9.0 9
  113.06345 15.0 15
  114.02393 10.0 10
  115.0368 9.0 9
  119.03168 34.0 34
  119.03872 9.0 9
  120.03255 9.0 9
  125.02505 8.0 8
  127.03677 25.0 25
  127.04218 13.0 13
  127.80309 9.0 9
  128.0417 10.0 10
  131.03285 9.0 9
  139.03455 9.0 9
  142.87875 13.0 13
  143.03194 9.0 9
  143.04285 9.0 9
  145.04924 435.0 435
  146.05077 25.0 25
  147.05974 10.0 10
  159.02631 27.0 27
  161.03497 16.0 16
  161.045 102.0 102
  163.05746 17.0 17
  179.0524 9.0 9
  179.06316 9.0 9
  187.06046 8.0 8
  271.07764 8.0 8
  375.29199 9.0 9
  375.98434 9.0 9
  400.96878 19.0 19
  435.08569 11.0 11
  439.30649 9.0 9
  439.32074 20.0 20
  440.31396 10.0 10
  440.332 18.0 18
  441.32132 9.0 9
  451.3338 8.0 8
  456.35516 11.0 11
  471.35812 36.0 36
  472.33231 9.0 9
  513.34265 10.0 10
  523.33844 9.0 9
  541.32812 9.0 9
  541.35077 10.0 10
  559.45374 12.0 12
  588.08588 10.0 10
  617.40045 1000.0 999
  618.39935 182.0 182
  618.41931 157.0 157
  618.44885 12.0 12
  619.39398 9.0 9
  619.41705 46.0 46
  678.17249 8.0 8
  779.4541 78.0 78
  779.50098 8.0 8
  780.4353 17.0 17
  780.46008 26.0 26
  780.487 9.0 9
  781.48621 10.0 10
  815.44196 18.0 18
  825.46283 205.0 205
//