ACCESSION: MSBNK-RIKEN-PR307801
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$SPLASH: splash10-0gba-4900004000-848e2d56e5af75c2f6bc
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  59.01176 165.0 165
  71.01134 224.0 224
  71.01728 27.0 27
  73.03297 39.0 39
  81.03178 69.0 69
  83.01102 29.0 29
  83.04888 36.0 36
  85.0266 93.0 93
  85.03339 44.0 44
  87.00452 18.0 18
  87.04565 14.0 14
  89.02404 209.0 209
  91.02542 17.0 17
  97.02773 41.0 41
  97.03239 27.0 27
  99.00595 15.0 15
  99.01135 32.0 32
  99.04427 32.0 32
  101.02341 628.0 627
  103.03954 106.0 106
  109.03175 32.0 32
  113.02377 307.0 307
  115.0402 69.0 69
  115.84557 13.0 13
  119.03423 90.0 90
  127.0385 100.0 100
  127.54595 15.0 15
  128.03885 15.0 15
  129.01512 13.0 13
  143.0282 15.0 15
  143.037 61.0 61
  145.04825 638.0 637
  146.04819 20.0 20
  146.05562 15.0 15
  159.0278 84.0 84
  159.03535 41.0 41
  159.10521 15.0 15
  161.04372 135.0 135
  161.05443 14.0 14
  163.06245 34.0 34
  177.03613 15.0 15
  179.05219 16.0 16
  179.06133 38.0 38
  249.09644 15.0 15
  268.0239 16.0 16
  375.24969 15.0 15
  423.32312 15.0 15
  425.33414 14.0 14
  425.35077 14.0 14
  439.32501 35.0 35
  441.03812 13.0 13
  471.3147 16.0 16
  471.34366 15.0 15
  472.34262 13.0 13
  472.35931 14.0 14
  503.2963 15.0 15
  541.37201 15.0 15
  617.40875 1000.0 999
  618.39087 31.0 31
  618.41766 201.0 201
  619.40546 103.0 103
  619.4375 15.0 15
  779.43927 35.0 35
  779.4715 41.0 41
  780.46179 30.0 30
  781.48151 17.0 17
//