ACCESSION: MSBNK-RIKEN-PR307762
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$SMILES: CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC43C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 7.109433
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$SPLASH: splash10-0gba-4900004000-7644c4154ad5d069b0bd
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  59.01038 35.0 35
  59.0144 49.0 49
  71.01389 133.0 133
  73.02695 14.0 14
  73.03446 16.0 16
  75.72 14.0 14
  81.03947 14.0 14
  83.01347 23.0 23
  83.04686 15.0 15
  84.28778 16.0 16
  85.0274 273.0 273
  87.04372 15.0 15
  89.02222 281.0 281
  90.0254 35.0 35
  99.03716 17.0 17
  99.04707 58.0 58
  101.02352 734.0 733
  103.0253 14.0 14
  103.04196 78.0 78
  104.03994 16.0 16
  107.0364 15.0 15
  109.03125 75.0 75
  113.02021 38.0 38
  113.02529 90.0 90
  115.00536 21.0 21
  115.04198 18.0 18
  119.03148 57.0 57
  119.03796 32.0 32
  121.03984 14.0 14
  124.90565 14.0 14
  127.0387 76.0 76
  129.01532 14.0 14
  143.03346 30.0 30
  145.04951 658.0 657
  146.04277 16.0 16
  146.06013 21.0 21
  147.0497 14.0 14
  159.02884 14.0 14
  161.0428 91.0 91
  161.04982 25.0 25
  163.05804 14.0 14
  164.06859 15.0 15
  169.77287 17.0 17
  179.05138 14.0 14
  284.70145 16.0 16
  372.04404 16.0 16
  391.29407 16.0 16
  405.30783 15.0 15
  423.32199 14.0 14
  424.33072 14.0 14
  425.8161 16.0 16
  451.31686 16.0 16
  453.33203 15.0 15
  471.33572 18.0 18
  471.35309 14.0 14
  472.34241 14.0 14
  473.34622 19.0 19
  541.33466 14.0 14
  543.38141 20.0 20
  617.40417 1000.0 999
  618.38196 32.0 32
  618.41412 183.0 183
  619.39789 14.0 14
  779.46368 29.0 29
  780.45135 34.0 34
  780.47644 14.0 14
//