ACCESSION: MSBNK-RIKEN-PR310499
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: Annotation level-1

CH$NAME: 3,4-Dimethoxycinnamic acid
CH$COMPOUND_CLASS: Coumaric acid and derivatives
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=C(OC)C=C(C=CC(O)=O)C=C1
CH$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)
CH$LINK: INCHIKEY HJBWJAPEBGSQPR-UHFFFAOYSA-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 5.18
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 209.08084

PK$SPLASH: splash10-0006-0900000000-0c5f5cea4fd59e5ff76c
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  91.04787 36.0 30
  91.0535 137.0 113
  95.04715 34.0 28
  95.05369 49.0 40
  104.05983 31.0 26
  105.03155 30.0 25
  105.05804 38.0 31
  117.02796 48.0 39
  119.04603 126.0 104
  119.70011 37.0 30
  120.05354 36.0 30
  123.03252 19.0 16
  132.05594 100.0 82
  133.01862 57.0 47
  133.02831 102.0 84
  133.06082 36.0 30
  147.03773 29.0 24
  148.04802 27.0 22
  148.05542 42.0 35
  149.05315 17.0 14
  149.06314 33.0 27
  160.06763 20.0 16
  163.06506 21.0 17
  163.0753 144.0 118
  167.05548 28.0 23
  176.0199 41.0 34
  176.04367 62.0 51
  191.06847 1214.0 999
  192.07115 122.0 100
  192.75621 17.0 14
  193.04539 18.0 15
  193.06865 30.0 25
  193.08577 21.0 17
  195.99777 21.0 17
  208.05965 20.0 16
  208.07468 79.0 65
  209.07782 88.0 72
//