ACCESSION: MSBNK-RIKEN-PR303592
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$SPLASH: splash10-0006-0311900000-01d1f26324a31cb71f69
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  105.07008 12.0 12
  107.0867 13.0 13
  109.03154 9.0 9
  109.10012 6.0 6
  119.08259 6.0 6
  121.10207 11.0 11
  123.04104 6.0 6
  123.04669 7.0 7
  129.06883 6.0 6
  131.08691 9.0 9
  133.09749 5.0 5
  133.10309 13.0 13
  135.11749 18.0 18
  143.08662 14.0 14
  145.10086 19.0 19
  147.11678 9.0 9
  149.12839 5.0 5
  149.13591 8.0 8
  151.04066 49.0 49
  157.06505 6.0 6
  157.09906 10.0 10
  159.11877 17.0 17
  161.1322 12.0 12
  163.03845 15.0 15
  171.0827 6.0 6
  171.11435 7.0 7
  173.13457 10.0 10
  175.14789 5.0 5
  181.09958 6.0 6
  185.13718 5.0 5
  187.1488 61.0 61
  188.14725 8.0 8
  188.15552 8.0 8
  195.08116 5.0 5
  195.11974 6.0 6
  197.13316 7.0 7
  199.15422 5.0 5
  203.17953 27.0 27
  209.09613 6.0 6
  213.09085 5.0 5
  213.16588 8.0 8
  215.17816 23.0 23
  215.18613 17.0 17
  223.11125 6.0 6
  227.10481 7.0 7
  239.10315 9.0 9
  251.1888 5.0 5
  253.1933 10.0 10
  257.12485 6.0 6
  265.12598 5.0 5
  269.18652 6.0 6
  319.21277 8.0 8
  337.22183 11.0 11
  347.19202 10.0 10
  347.20679 18.0 18
  348.21243 6.0 6
  365.21313 81.0 81
  366.21277 22.0 22
  383.22067 14.0 14
  401.23434 23.0 23
  402.23749 10.0 10
  443.24304 1000.0 999
  443.30255 17.0 17
//