ACCESSION: MSBNK-RIKEN-PR303870
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$SPLASH: splash10-01ta-1971100000-a3763af6101ce07293eb
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  75.04197 125.0 125
  75.04669 132.0 132
  83.04548 125.0 125
  83.0889 125.0 125
  95.08324 132.0 132
  97.1015 201.0 201
  100.61874 118.0 118
  107.0656 194.0 194
  107.08199 229.0 229
  109.09082 125.0 125
  109.09837 139.0 139
  111.04572 528.0 527
  120.08511 208.0 208
  127.04131 146.0 146
  129.05342 194.0 194
  133.09845 271.0 271
  134.10545 174.0 174
  141.07272 146.0 146
  145.10194 333.0 333
  146.56894 118.0 118
  147.08194 243.0 243
  147.1142 139.0 139
  149.13087 125.0 125
  159.11542 236.0 236
  161.12102 139.0 139
  171.12109 194.0 194
  173.12952 160.0 160
  174.13559 125.0 125
  175.14784 1000.0 999
  177.16161 132.0 132
  179.14453 132.0 132
  187.14769 285.0 285
  188.13672 139.0 139
  194.17609 125.0 125
  196.17725 125.0 125
  197.13722 146.0 146
  198.13582 174.0 174
  199.14101 139.0 139
  199.15425 326.0 326
  201.16286 125.0 125
  201.49724 139.0 139
  207.18202 174.0 174
  211.1272 139.0 139
  211.16202 125.0 125
  213.16275 292.0 292
  213.1769 125.0 125
  217.18816 118.0 118
  219.18869 139.0 139
  221.13092 201.0 201
  223.14406 236.0 236
  223.1606 201.0 201
  225.16724 264.0 264
  227.14813 125.0 125
  231.16345 153.0 153
  233.1967 132.0 132
  239.17902 174.0 174
  241.19124 278.0 278
  244.21693 118.0 118
  247.17413 118.0 118
  249.16019 118.0 118
  251.17883 125.0 125
  253.19153 389.0 389
  266.19611 118.0 118
  267.22006 174.0 174
  269.18677 188.0 188
  271.20984 125.0 125
  281.19342 139.0 139
  281.22171 125.0 125
  282.20337 153.0 153
  283.19937 188.0 188
  286.22986 146.0 146
  293.23538 118.0 118
  299.23306 118.0 118
  337.28058 160.0 160
  347.27487 118.0 118
  379.28812 264.0 264
  389.33798 174.0 174
  396.34473 278.0 278
  407.31107 139.0 139
  407.33545 181.0 181
  408.34076 125.0 125
  418.879 188.0 188
  419.32303 118.0 118
  421.358 125.0 125
  425.34094 118.0 118
  437.33347 139.0 139
//