ACCESSION: MSBNK-RIKEN-PR311023
RECORD_TITLE: Feruloyl O-methyldopamine; 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-3

CH$NAME: Feruloyl O-methyldopamine
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₁₉H₂₁NO₅
CH$EXACT_MASS: 343.379
CH$SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)NCCC=2C=CC(OC)=C(O)C=2
CH$IUPAC: InChI=1S/C19H21NO5/c1-24-17-7-4-14(11-16(17)22)9-10-20-19(23)8-5-13-3-6-15(21)18(12-13)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)
CH$LINK: INCHIKEY ACSWAJLDOHJFNA-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 5.29
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 344.1492

PK$SPLASH: splash10-004i-0901000000-ec94ad1759e80e1c2d70
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  117.0406 28.0 34
  145.01967 41.0 49
  145.02634 169.0 204
  146.03122 50.0 60
  149.07425 17.0 21
  150.06532 17.0 21
  151.07861 25.0 30
  159.04431 21.0 25
  168.10403 22.0 27
  177.03343 41.0 49
  177.05521 828.0 999
  178.04747 19.0 23
  178.0641 17.0 21
  178.07216 17.0 21
  183.09042 17.0 21
  190.6595 17.0 21
  302.8212 39.0 47
  343.18951 19.0 23
  344.13779 43.0 52
  344.15497 80.0 97
//