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MassBank Record: MSBNK-RIKEN-PR303854

Saikosaponin b2; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR303854
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$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CH$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/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
CH$LINK: INCHIKEY WRYJYFCCMSVEPQ-ORAXXRKOSA-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 POSITIVE
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 7.1008
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 781.4732687

PK$SPLASH: splash10-000j-1981100000-b96b56f0b307183b67c2
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  83.03796 342.0 342
  85.02306 633.0 632
  85.03078 620.0 619
  95.06873 291.0 291
  97.03513 266.0 266
  105.07341 342.0 342
  106.07246 329.0 329
  107.08464 253.0 253
  109.06515 342.0 342
  109.10349 354.0 354
  109.88728 228.0 228
  111.07906 380.0 380
  123.11398 241.0 241
  139.11345 608.0 607
  149.13011 1000.0 999
  149.13882 785.0 784
  157.968 266.0 266
  161.13904 253.0 253
  163.05679 367.0 367
  165.06853 228.0 228
  165.12216 709.0 708
  169.10847 443.0 443
  174.12924 494.0 494
  177.15858 253.0 253
  178.1675 354.0 354
  183.12105 215.0 215
  187.14441 671.0 670
  187.15672 253.0 253
  193.10863 215.0 215
  195.11865 266.0 266
  199.14656 291.0 291
  200.15637 291.0 291
  201.16678 228.0 228
  202.13759 291.0 291
  202.16142 215.0 215
  213.1651 253.0 253
  214.17953 266.0 266
  216.18802 253.0 253
  217.19298 228.0 228
  219.16582 456.0 456
  221.18752 342.0 342
  222.186 215.0 215
  223.14731 570.0 569
  225.17084 418.0 418
  227.1673 215.0 215
  227.17307 456.0 456
  233.19505 443.0 443
  241.1922 582.0 581
  243.17256 494.0 494
  243.21361 266.0 266
  253.18781 266.0 266
  253.21196 253.0 253
  257.18881 253.0 253
  265.20752 266.0 266
  267.20248 228.0 228
  267.22079 228.0 228
  271.20032 304.0 304
  273.21942 304.0 304
  279.21124 329.0 329
  280.21082 215.0 215
  284.21912 253.0 253
  297.21143 215.0 215
  297.22186 266.0 266
  310.22302 291.0 291
  311.22552 228.0 228
  319.22668 215.0 215
  319.23666 291.0 291
  321.25854 215.0 215
  350.29236 228.0 228
  351.30499 241.0 241
  360.29245 253.0 253
  397.3024 253.0 253
  401.31772 215.0 215
  407.33746 215.0 215
  419.30984 443.0 443
  419.32385 241.0 241
  420.34534 253.0 253
  437.33289 291.0 291
  437.35742 468.0 468
//

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