ACCESSION: MSBNK-RIKEN-PR303621
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$SPLASH: splash10-000i-0219000000-83df25b63c59598a83d7
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  81.07168 10.0 10
  93.06926 11.0 11
  105.06964 13.0 13
  107.04719 6.0 6
  107.08643 18.0 18
  109.10301 6.0 6
  117.07153 6.0 6
  119.08781 11.0 11
  121.10114 13.0 13
  123.0425 6.0 6
  131.08115 5.0 5
  131.08736 12.0 12
  133.10284 16.0 16
  135.10768 5.0 5
  135.1158 20.0 20
  143.08653 7.0 7
  145.10196 17.0 17
  147.11537 25.0 25
  149.13324 10.0 10
  155.08749 5.0 5
  157.10213 5.0 5
  159.1158 24.0 24
  161.09328 9.0 9
  161.13205 31.0 31
  171.1165 6.0 6
  173.13182 15.0 15
  175.14514 7.0 7
  181.10112 8.0 8
  185.13208 7.0 7
  197.12982 11.0 11
  199.14545 8.0 8
  201.16693 7.0 7
  209.13188 6.0 6
  215.17813 7.0 7
  217.1259 5.0 5
  223.14291 6.0 6
  229.19853 6.0 6
  231.1429 7.0 7
  243.14046 8.0 8
  255.13759 7.0 7
  255.21094 41.0 41
  256.21609 17.0 17
  267.21301 6.0 6
  269.15744 6.0 6
  305.22116 6.0 6
  323.23703 6.0 6
  333.2179 13.0 13
  351.22818 45.0 45
  351.23962 19.0 19
  352.23642 16.0 16
  369.24164 29.0 29
  387.19983 6.0 6
  387.25223 1000.0 999
  387.30823 18.0 18
//