ACCESSION: MSBNK-RIKEN-PR308223
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$SPLASH: splash10-0006-0900000000-d8f57be9588e82ec4c31
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  90.04091 9.0 9
  93.03133 18.0 18
  115.04993 48.0 48
  115.0563 59.0 59
  116.06617 8.0 8
  117.02614 41.0 41
  117.04002 9.0 9
  117.06097 7.0 7
  118.03964 8.0 8
  119.04205 16.0 16
  119.04932 26.0 26
  132.02164 10.0 10
  141.03394 8.0 8
  141.07408 9.0 9
  142.04187 30.0 30
  143.04883 1000.0 999
  143.06215 7.0 7
  143.43108 9.0 9
  144.05232 106.0 106
  145.0528 16.0 16
  154.06496 8.0 8
  154.98642 8.0 8
  156.05249 16.0 16
  157.05876 11.0 11
  157.0648 28.0 28
  157.07462 8.0 8
  159.0826 27.0 27
  160.08203 9.0 9
  166.03029 7.0 7
  170.03113 10.0 10
  171.07608 7.0 7
  180.05695 15.0 15
  181.06195 35.0 35
  181.07108 16.0 16
  182.07448 50.0 50
  183.04105 21.0 21
  183.05684 8.0 8
  183.08324 18.0 18
  184.04428 7.0 7
  184.05527 7.0 7
  185.06017 34.0 34
  185.06914 9.0 9
  197.05225 10.0 10
  197.06093 8.0 8
//