ACCESSION: MSBNK-RIKEN-PR303589
RECORD_TITLE: Cinobufagin; 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$NAME: Cinobufagin
CH$COMPOUND_CLASS: Bufanolides and derivatives
CH$FORMULA: C₂₆H₃₄O₆
CH$EXACT_MASS: 442.552
CH$SMILES: CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=COC(=O)C=C1
CH$IUPAC: InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
CH$LINK: INCHIKEY SCULJPGYOQQXTK-OLRINKBESA-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 7.508033
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 443.2428153

PK$SPLASH: splash10-0006-0311900000-1255618f2f527bcaf7dc
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  81.0702 6.0 6
  91.05373 6.0 6
  95.08311 8.0 8
  105.06976 13.0 13
  107.08479 16.0 16
  109.02844 8.0 8
  109.10026 7.0 7
  119.0843 14.0 14
  121.10165 7.0 7
  123.04407 14.0 14
  131.0854 20.0 20
  133.10161 13.0 13
  135.04373 5.0 5
  135.11444 9.0 9
  135.1192 5.0 5
  143.08815 5.0 5
  145.0997 18.0 18
  147.11673 15.0 15
  149.06046 5.0 5
  149.13272 8.0 8
  151.03819 36.0 36
  159.07921 8.0 8
  159.11563 28.0 28
  161.05875 5.0 5
  161.13084 14.0 14
  163.03697 12.0 12
  171.11528 11.0 11
  173.13148 10.0 10
  175.07477 15.0 15
  175.15137 6.0 6
  177.05315 8.0 8
  187.14812 56.0 56
  188.15503 8.0 8
  195.11656 11.0 11
  199.07536 7.0 7
  201.09323 8.0 8
  203.07124 6.0 6
  203.17902 26.0 26
  205.15942 6.0 6
  209.13313 6.0 6
  213.16478 11.0 11
  214.1707 7.0 7
  215.17964 34.0 34
  216.18321 12.0 12
  219.11758 5.0 5
  227.10323 6.0 6
  251.17824 14.0 14
  252.19083 6.0 6
  257.11661 9.0 9
  269.18457 11.0 11
  319.2052 7.0 7
  329.19327 8.0 8
  337.21313 15.0 15
  347.19928 34.0 34
  348.2038 10.0 10
  365.21185 86.0 86
  366.21399 27.0 27
  367.21356 5.0 5
  383.22101 18.0 18
  401.23706 25.0 25
  402.2345 6.0 6
  443.2431 1000.0 999
  443.30545 23.0 23
//