ACCESSION: MSBNK-RIKEN-PR302472
RECORD_TITLE: 3,5-Dimethoxycinnamic acid; 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$NAME: 3,5-Dimethoxycinnamic acid
CH$COMPOUND_CLASS: Coumaric acids and derivatives
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=CC(\C=C\C(O)=O)=CC(OC)=C1
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b4-3+
CH$LINK: INCHIKEY VLSRUFWCGBMYDJ-ONEGZZNKSA-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 6.255483
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 209.0808353

PK$SPLASH: splash10-007k-2900000000-d8a07a6fa7d79e9dce27
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  63.0231 52.0 52
  69.00156 55.0 55
  77.03762 342.0 342
  79.04756 31.0 31
  79.05239 61.0 61
  86.0556 71.0 71
  89.03524 94.0 94
  89.8297 42.0 42
  90.04419 42.0 42
  91.04671 218.0 218
  91.05367 354.0 354
  92.0552 71.0 71
  94.29279 40.0 40
  102.25077 36.0 36
  103.05611 75.0 75
  105.03437 67.0 67
  105.06963 122.0 122
  117.07431 82.0 82
  118.04208 57.0 57
  119.0475 520.0 519
  120.05681 394.0 394
  121.0556 151.0 151
  124.05407 130.0 130
  132.05199 38.0 38
  132.0652 84.0 84
  133.02576 813.0 812
  133.063 107.0 107
  135.04031 46.0 46
  136.27074 38.0 38
  137.05951 36.0 36
  138.0584 50.0 50
  139.0695 80.0 80
  147.04477 69.0 69
  148.05179 1000.0 999
  149.054 189.0 189
  152.04668 69.0 69
  163.04001 99.0 99
  163.07005 96.0 96
  164.07863 69.0 69
  166.05377 59.0 59
//