ACCESSION: MSBNK-RIKEN-PR302345
RECORD_TITLE: 3,4-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$NAME: 3,4-Dimethoxycinnamic acid
CH$COMPOUND_CLASS: Coumaric acids and derivatives
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=C(OC)C=C(\C=C\C(O)=O)C=C1
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
CH$LINK: INCHIKEY HJBWJAPEBGSQPR-GQCTYLIASA-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 5.178967
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$SPLASH: splash10-0006-0900000000-b35c7c1c6020b461f325
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  91.04787 30.0 30
  91.0535 113.0 113
  95.04715 28.0 28
  95.05369 40.0 40
  104.05983 26.0 26
  105.03155 25.0 25
  105.05804 31.0 31
  117.02796 40.0 40
  119.04603 104.0 104
  119.70011 30.0 30
  120.05354 30.0 30
  123.03252 16.0 16
  132.05594 82.0 82
  133.01862 47.0 47
  133.02831 84.0 84
  133.06082 30.0 30
  147.03773 24.0 24
  148.04802 22.0 22
  148.05542 35.0 35
  149.05315 14.0 14
  149.06314 27.0 27
  160.06763 16.0 16
  163.06506 17.0 17
  163.0753 119.0 119
  167.05548 23.0 23
  176.0199 34.0 34
  176.04367 51.0 51
  191.06847 1000.0 999
  192.07115 100.0 100
  192.75621 14.0 14
  193.04539 15.0 15
  193.06865 25.0 25
  193.08577 17.0 17
  195.99777 17.0 17
  208.05965 16.0 16
  208.07468 65.0 65
  209.07782 72.0 72
//