ACCESSION: MSBNK-RIKEN-PR302448
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$SPLASH: splash10-0002-1900000000-56133ae4bf6bb71f4b33
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  55.52004 52.0 52
  79.05743 47.0 47
  81.06808 96.0 96
  89.03641 94.0 94
  91.05219 246.0 246
  91.06024 153.0 153
  96.05365 70.0 70
  96.0629 61.0 61
  102.04603 66.0 66
  103.05045 61.0 61
  105.03342 77.0 77
  107.00401 40.0 40
  107.03031 87.0 87
  107.04777 96.0 96
  107.05335 94.0 94
  109.02412 40.0 40
  109.06209 87.0 87
  109.06901 66.0 66
  118.03971 171.0 171
  119.04915 249.0 249
  120.04712 49.0 49
  120.0583 143.0 143
  120.06487 56.0 56
  121.02416 54.0 54
  121.05736 85.0 85
  124.05044 49.0 49
  124.05601 68.0 68
  133.02855 286.0 286
  134.03976 42.0 42
  137.06303 82.0 82
  138.06148 59.0 59
  147.04332 80.0 80
  148.03445 92.0 92
  148.05214 1000.0 999
  149.05435 85.0 85
  149.06348 59.0 59
  163.0743 103.0 103
  163.082 80.0 80
  164.0773 49.0 49
  176.0533 52.0 52
  177.05728 82.0 82
  191.07629 52.0 52
//