ACCESSION: MSBNK-RIKEN-PR311011
RECORD_TITLE: Feruloyl allylamine; 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$NAME: Feruloyl allylamine
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₁₃H₁₅NO₃
CH$EXACT_MASS: 233.267
CH$SMILES: COC1=C(O)C=CC(\C=C\C(=O)NCC=C)=C1
CH$IUPAC: InChI=1S/C13H15NO3/c1-3-8-14-13(16)7-5-10-4-6-11(15)12(9-10)17-2/h3-7,9,15H,1,8H2,2H3,(H,14,16)/b7-5+
CH$LINK: INCHIKEY NAYMCRXFMBIDTH-FNORWQNLSA-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 2.86
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 234.1142

PK$SPLASH: splash10-001i-0890000000-ef44b0c94092cb5bd0f4
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  89.04144 150.0 29
  92.05956 16.0 3
  102.04329 33.0 6
  103.04765 28.0 5
  105.03551 17.0 3
  107.04633 18.0 3
  107.83425 18.0 3
  116.05006 17.0 3
  116.99412 47.0 9
  117.0289 169.0 32
  117.03694 290.0 55
  118.03539 64.0 12
  132.54045 18.0 3
  134.03452 20.0 4
  134.04268 73.0 14
  140.60747 20.0 4
  144.0506 16.0 3
  145.02882 1305.0 249
  146.02731 106.0 20
  146.03784 53.0 10
  147.03783 16.0 3
  148.57907 20.0 4
  148.68492 31.0 6
  149.05479 147.0 28
  149.06772 54.0 10
  150.06564 16.0 3
  151.02467 16.0 3
  161.02106 18.0 3
  162.02361 30.0 6
  162.03473 19.0 4
  163.03261 33.0 6
  174.0563 28.0 5
  175.54834 17.0 3
  175.96098 19.0 4
  176.0661 42.0 8
  176.07405 19.0 4
  177.03246 37.0 7
  177.05569 2382.0 454
  178.06119 120.0 23
  180.05605 30.0 6
  196.98625 16.0 3
  206.17253 16.0 3
  218.07719 16.0 3
  218.08459 44.0 8
  219.08331 36.0 7
  219.09485 39.0 7
  220.09349 29.0 6
  223.96465 16.0 3
  227.99286 55.0 10
  232.09021 60.0 11
  232.29111 17.0 3
  233.22203 29.0 6
  234.06282 72.0 14
  234.08807 24.0 5
  234.11427 5240.0 999
  234.14973 18.0 3
//