ACCESSION: MSBNK-RIKEN-PR303653
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$SPLASH: splash10-000i-0319000000-7c975055e0b4283787eb
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  67.05436 7.0 7
  81.07156 8.0 8
  91.05351 5.0 5
  93.07012 7.0 7
  105.06961 17.0 17
  107.08351 12.0 12
  109.10199 16.0 16
  119.08744 5.0 5
  121.10081 19.0 19
  123.04237 15.0 15
  128.0649 5.0 5
  131.08485 20.0 20
  132.09344 5.0 5
  133.10011 18.0 18
  135.11783 16.0 16
  143.08516 14.0 14
  145.09973 21.0 21
  147.11569 28.0 28
  149.13437 12.0 12
  151.03879 26.0 26
  157.09969 10.0 10
  159.07834 8.0 8
  159.11813 26.0 26
  161.13092 28.0 28
  162.13512 6.0 6
  163.07745 6.0 6
  171.1158 15.0 15
  173.13196 12.0 12
  175.14989 8.0 8
  177.08669 11.0 11
  183.11371 9.0 9
  185.13193 16.0 16
  187.07628 11.0 11
  187.14571 6.0 6
  187.15448 5.0 5
  195.11592 8.0 8
  197.13219 9.0 9
  199.14626 9.0 9
  201.16266 5.0 5
  205.08401 16.0 16
  205.09492 5.0 5
  211.15031 6.0 6
  213.16679 7.0 7
  215.10066 7.0 7
  227.11389 6.0 6
  227.14079 6.0 6
  239.10907 7.0 7
  239.14275 7.0 7
  241.11839 7.0 7
  253.19481 37.0 37
  254.19894 11.0 11
  255.21211 25.0 25
  256.21255 12.0 12
  265.1994 10.0 10
  271.20712 24.0 24
  303.21176 6.0 6
  307.20023 6.0 6
  321.22183 14.0 14
  339.2366 10.0 10
  340.23703 6.0 6
  349.21661 46.0 46
  350.22385 11.0 11
  367.2276 87.0 87
  368.23157 16.0 16
  385.23724 1000.0 999
  385.29141 18.0 18
//