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MassBank Record: MSBNK-RIKEN-PR303886

Saikosaponin b2; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR303886
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$SPLASH: splash10-000l-2971100000-7304fa8448027e013c15
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  57.03647 185.0 185
  75.04367 239.0 239
  79.05206 217.0 217
  81.07165 239.0 239
  87.04124 217.0 217
  93.0732 870.0 869
  95.08347 228.0 228
  99.03986 272.0 272
  107.08439 196.0 196
  109.05957 196.0 196
  109.09873 304.0 304
  111.07907 228.0 228
  127.03238 239.0 239
  133.10435 185.0 185
  135.11639 337.0 337
  139.1109 283.0 283
  141.0607 391.0 391
  143.07719 185.0 185
  147.10913 196.0 196
  147.11906 196.0 196
  149.13026 326.0 326
  157.10335 239.0 239
  162.13841 207.0 207
  163.10684 261.0 261
  166.14786 652.0 651
  169.09642 196.0 196
  171.12402 261.0 261
  175.15578 272.0 272
  177.16948 391.0 391
  187.14261 1000.0 999
  187.15096 685.0 684
  187.16461 239.0 239
  188.15602 196.0 196
  199.14662 196.0 196
  201.1655 196.0 196
  203.14598 196.0 196
  213.14754 196.0 196
  215.1665 207.0 207
  215.17786 196.0 196
  229.16219 413.0 413
  229.18875 196.0 196
  231.17625 217.0 217
  237.80991 196.0 196
  239.18262 609.0 608
  241.15263 217.0 217
  241.18675 228.0 228
  243.21783 185.0 185
  245.19176 457.0 457
  253.20145 217.0 217
  254.20566 207.0 207
  256.22586 217.0 217
  265.19455 261.0 261
  271.20145 272.0 272
  273.22656 272.0 272
  279.20181 250.0 250
  281.21759 543.0 542
  283.2204 185.0 185
  285.21802 185.0 185
  285.22873 272.0 272
  289.20709 196.0 196
  305.22089 228.0 228
  309.20877 217.0 217
  337.22156 217.0 217
  337.25873 207.0 207
  361.2713 185.0 185
  367.28183 293.0 293
  380.30954 185.0 185
  394.31439 196.0 196
  419.32504 315.0 315
  420.32196 185.0 185
  437.3045 185.0 185
  455.33813 196.0 196
  456.37027 217.0 217
  523.2818 261.0 261
//

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