ACCESSION: MSBNK-RIKEN-PR303623
RECORD_TITLE: Bufalin; 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$NAME: Bufalin
CH$COMPOUND_CLASS: Bufanolides and derivatives
CH$FORMULA: C₂₄H₃₄O₄
CH$EXACT_MASS: 386.532
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1
CH$IUPAC: InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
CH$LINK: INCHIKEY QEEBRPGZBVVINN-BMPKRDENSA-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 6.99085
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 387.252986

PK$SPLASH: splash10-000i-0209000000-50932d2639a33731e589
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  81.0715 7.0 7
  95.08338 6.0 6
  105.06936 8.0 8
  107.08476 21.0 21
  119.08475 14.0 14
  121.09983 13.0 13
  122.10515 6.0 6
  131.08595 15.0 15
  133.10143 15.0 15
  135.04607 6.0 6
  135.117 10.0 10
  143.08925 6.0 6
  145.09863 15.0 15
  145.10585 5.0 5
  147.11482 22.0 22
  149.13051 14.0 14
  155.08093 6.0 6
  157.0997 9.0 9
  159.11658 14.0 14
  161.09523 11.0 11
  161.127 8.0 8
  161.13319 18.0 18
  171.11488 5.0 5
  175.1554 5.0 5
  183.11569 7.0 7
  185.1286 9.0 9
  187.14688 9.0 9
  199.14815 9.0 9
  213.1666 8.0 8
  215.10574 5.0 5
  215.17975 6.0 6
  217.12398 6.0 6
  255.14241 6.0 6
  255.2121 38.0 38
  256.21567 8.0 8
  305.22394 10.0 10
  333.2178 6.0 6
  341.24829 7.0 7
  351.22974 53.0 53
  352.23932 16.0 16
  369.2417 26.0 26
  369.2525 8.0 8
  370.24493 12.0 12
  387.25278 1000.0 999
  387.30942 21.0 21
//