ACCESSION: MSBNK-RIKEN-PR311016
RECORD_TITLE: Feruloyl lysine; 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$NAME: Feruloyl lysine
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₁₆H₂₂N₂O₅
CH$EXACT_MASS: 322.361
CH$SMILES: COC1=C(O)C=CC(\C=C\C(=O)NCCCCC(N)C(O)=O)=C1
CH$IUPAC: InChI=1S/C16H22N2O5/c1-23-14-10-11(5-7-13(14)19)6-8-15(20)18-9-3-2-4-12(17)16(21)22/h5-8,10,12,19H,2-4,9,17H2,1H3,(H,18,20)(H,21,22)/b8-6+
CH$LINK: INCHIKEY VHOPIWUPYREUSE-SOFGYWHQSA-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 3.08
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 323.1615

PK$SPLASH: splash10-004i-0902000000-6f514e61408fdfc2c79d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  110.07201 28.0 47
  117.02792 19.0 32
  117.03485 84.0 140
  123.03964 16.0 27
  127.06004 22.0 37
  135.08379 22.0 37
  145.03029 182.0 304
  146.02028 49.0 82
  149.05902 52.0 87
  157.04701 41.0 68
  163.05835 20.0 33
  177.03825 24.0 40
  177.05492 599.0 999
  178.05815 42.0 70
  179.05411 18.0 30
  189.05168 18.0 30
  232.09903 33.0 55
  260.13992 25.0 42
  321.18445 33.0 55
  323.14819 31.0 52
  323.16721 227.0 379
//