ACCESSION: MSBNK-RIKEN-PR308207
RECORD_TITLE: cis-resveratrol; 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$NAME: cis-resveratrol
CH$COMPOUND_CLASS: Stilbenes
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.247
CH$SMILES: C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)O
CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-UPHRSURJSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.5891
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 227.07136774783

PK$SPLASH: splash10-0006-0900000000-fbaf29c73bd8a40b476c
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  77.03758 12.0 12
  93.03358 9.0 9
  107.04688 7.0 7
  114.04178 8.0 8
  115.05219 70.0 70
  116.05279 7.0 7
  116.05782 7.0 7
  116.0631 8.0 8
  117.02638 16.0 16
  117.03082 43.0 43
  117.03651 30.0 30
  117.04327 6.0 6
  118.02677 7.0 7
  119.04344 26.0 26
  119.05099 6.0 6
  126.04836 8.0 8
  129.06917 7.0 7
  138.93672 9.0 9
  139.05272 9.0 9
  141.06705 24.0 24
  142.06902 7.0 7
  143.04849 1000.0 999
  144.05092 115.0 115
  145.05688 7.0 7
  153.07358 7.0 7
  156.05927 25.0 25
  157.0542 8.0 8
  157.06201 22.0 22
  158.07306 7.0 7
  159.04236 8.0 8
  159.07596 14.0 14
  160.08026 14.0 14
  160.089 9.0 9
  161.06039 9.0 9
  161.08154 7.0 7
  167.04784 27.0 27
  169.06911 7.0 7
  180.04622 7.0 7
  180.05667 17.0 17
  181.05171 7.0 7
  181.063 55.0 55
  181.07172 13.0 13
  182.07385 55.0 55
  183.03192 9.0 9
  183.04056 16.0 16
  183.07498 19.0 19
  184.04541 24.0 24
  184.06136 7.0 7
  185.0602 51.0 51
  197.05064 10.0 10
  197.05658 7.0 7
  227.07532 7.0 7
//