ACCESSION: MSBNK-RIKEN-PR307781
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$SPLASH: splash10-014j-3900005000-5c90dfe1d812a349d80a
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  59.01358 145.0 145
  60.01427 13.0 13
  71.01114 91.0 91
  71.01611 40.0 40
  72.01263 12.0 12
  73.02847 42.0 42
  81.03249 32.0 32
  81.03581 12.0 12
  81.42445 13.0 13
  83.01884 17.0 17
  83.04554 14.0 14
  85.03011 171.0 171
  86.02275 13.0 13
  86.03548 15.0 15
  87.0088 16.0 16
  89.0239 228.0 228
  95.01241 12.0 12
  97.02702 12.0 12
  97.03212 16.0 16
  99.00655 38.0 38
  99.03218 14.0 14
  99.04658 17.0 17
  101.02293 593.0 592
  102.02682 39.0 39
  103.04069 43.0 43
  103.04597 47.0 47
  107.0294 17.0 17
  109.02831 90.0 90
  111.04308 12.0 12
  113.01985 48.0 48
  113.02631 133.0 133
  114.02586 16.0 16
  115.0328 12.0 12
  115.04131 26.0 26
  116.04202 14.0 14
  119.03523 83.0 83
  125.02608 12.0 12
  127.04115 50.0 50
  127.04662 15.0 15
  133.05489 15.0 15
  145.04967 644.0 643
  145.06203 37.0 37
  146.05644 37.0 37
  147.05034 14.0 14
  159.02504 35.0 35
  159.03624 50.0 50
  161.04515 131.0 131
  162.0457 13.0 13
  163.06194 36.0 36
  179.05206 26.0 26
  249.09778 15.0 15
  298.99261 12.0 12
  375.31384 14.0 14
  392.29163 12.0 12
  402.33395 12.0 12
  413.8537 12.0 12
  423.31985 13.0 13
  424.32227 12.0 12
  424.3454 19.0 19
  425.30182 12.0 12
  439.30911 14.0 14
  439.32819 12.0 12
  452.3205 12.0 12
  471.34204 29.0 29
  471.36319 37.0 37
  473.36691 14.0 14
  541.36475 16.0 16
  543.34985 14.0 14
  569.39941 12.0 12
  617.41034 1000.0 999
  618.02069 12.0 12
  618.37878 14.0 14
  618.41089 286.0 286
  618.45007 12.0 12
  619.41272 51.0 51
  620.42285 25.0 25
  779.46643 44.0 44
  780.4502 32.0 32
  780.46899 12.0 12
  781.49713 13.0 13
//