ACCESSION: MSBNK-RIKEN-PR303650
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$SPLASH: splash10-000i-0319000000-7bd4568f5c79cad9d06a
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  91.05304 10.0 10
  93.06991 10.0 10
  95.08904 6.0 6
  105.0696 19.0 19
  107.08461 12.0 12
  109.09909 5.0 5
  119.08575 20.0 20
  121.10121 11.0 11
  129.07346 5.0 5
  131.08418 15.0 15
  133.09688 6.0 6
  133.10196 13.0 13
  135.117 8.0 8
  143.0851 18.0 18
  145.06599 5.0 5
  145.09973 24.0 24
  147.11848 22.0 22
  149.13161 14.0 14
  151.03749 8.0 8
  155.08618 6.0 6
  157.0985 9.0 9
  159.0798 13.0 13
  159.11665 30.0 30
  161.09433 9.0 9
  161.12872 12.0 12
  161.13669 11.0 11
  163.07626 6.0 6
  167.07481 7.0 7
  169.10072 8.0 8
  171.11499 10.0 10
  173.132 16.0 16
  175.14465 6.0 6
  181.09863 9.0 9
  184.12445 5.0 5
  185.13237 12.0 12
  187.0762 8.0 8
  187.14665 6.0 6
  189.09233 6.0 6
  191.07361 7.0 7
  193.10257 6.0 6
  197.13367 9.0 9
  199.07338 5.0 5
  199.14803 11.0 11
  205.08617 12.0 12
  207.11824 6.0 6
  211.14749 8.0 8
  213.16414 6.0 6
  217.08569 6.0 6
  219.10231 8.0 8
  239.10181 7.0 7
  241.12268 14.0 14
  253.19563 39.0 39
  254.19891 9.0 9
  255.20987 33.0 33
  271.19858 9.0 9
  271.21042 16.0 16
  331.20428 7.0 7
  339.23224 14.0 14
  340.24039 7.0 7
  349.21506 51.0 51
  350.21274 7.0 7
  350.22943 7.0 7
  367.22699 63.0 63
  368.23047 16.0 16
  385.23782 1000.0 999
  385.29456 22.0 22
//