ACCESSION: MSBNK-RIKEN-PR303657
RECORD_TITLE: Resibufogenin; 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$NAME: Resibufogenin
CH$COMPOUND_CLASS: Bufanolides and derivatives
CH$FORMULA: C₂₄H₃₂O₄
CH$EXACT_MASS: 384.516
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@]11O[C@@H]1C[C@@H]2C1=COC(=O)C=C1
CH$IUPAC: InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
CH$LINK: INCHIKEY ATLJNLYIJOCWJE-CWMZOUAVSA-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 7.5633
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 385.237336

PK$SPLASH: splash10-000i-0319000000-a83fd496fa55ac716ddf
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  93.06846 8.0 8
  95.0844 7.0 7
  105.06468 6.0 6
  105.07047 21.0 21
  107.0858 19.0 19
  119.07976 6.0 6
  119.08694 7.0 7
  121.10177 15.0 15
  131.08383 24.0 24
  133.10146 14.0 14
  135.1156 10.0 10
  143.08099 8.0 8
  143.08815 9.0 9
  145.10181 28.0 28
  147.11646 32.0 32
  149.13393 15.0 15
  151.03912 10.0 10
  155.08398 8.0 8
  157.10115 15.0 15
  159.07877 11.0 11
  159.11589 26.0 26
  161.13177 22.0 22
  161.1377 9.0 9
  169.09822 8.0 8
  171.078 6.0 6
  171.11656 15.0 15
  173.13493 9.0 9
  175.07716 8.0 8
  175.14992 9.0 9
  177.09155 14.0 14
  181.09827 5.0 5
  185.1304 9.0 9
  187.14787 6.0 6
  197.1302 11.0 11
  199.14832 13.0 13
  201.09338 7.0 7
  201.16522 5.0 5
  205.08449 12.0 12
  213.1664 5.0 5
  215.11232 7.0 7
  227.10358 6.0 6
  241.12195 9.0 9
  253.19644 34.0 34
  254.19823 6.0 6
  255.20886 29.0 29
  257.11792 5.0 5
  271.20825 12.0 12
  272.20828 7.0 7
  293.23642 6.0 6
  321.22018 19.0 19
  339.23059 10.0 10
  349.21936 47.0 47
  350.22339 13.0 13
  367.22867 51.0 51
  368.22736 14.0 14
  385.2381 1000.0 999
  385.2944 27.0 27
//