ACCESSION: MSBNK-RIKEN-PR311019
RECORD_TITLE: Feruloyl dehydrotyramine (isomer of 1655); 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$NAME: Feruloyl dehydrotyramine (isomer of 1655)
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₁₈H₁₇NO₄
CH$EXACT_MASS: 311.337
CH$SMILES: COC1=C(O)C=CC(\C=C\C(=O)N\C=C\C2=CC=C(O)C=C2)=C1
CH$IUPAC: InChI=1S/C18H17NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-12,20-21H,1H3,(H,19,22)/b9-5+,11-10+
CH$LINK: INCHIKEY PMRDPCAGHFQFMZ-NJNCEADSSA-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 4.3
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 312.1241

PK$SPLASH: splash10-004i-0900000000-708a13592a5f1f201657
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  117.03584 139.0 144
  130.00421 16.0 17
  133.87016 18.0 19
  145.0294 186.0 192
  146.03775 17.0 18
  149.06221 21.0 22
  149.07217 18.0 19
  162.06288 20.0 21
  177.02486 23.0 24
  177.05786 966.0 999
  178.0667 33.0 34
  189.07457 18.0 19
  273.86557 17.0 18
  296.10883 20.0 21
  312.1243 118.0 122
  312.16129 24.0 25
//