ACCESSION: MSBNK-RIKEN-PR311012
RECORD_TITLE: Feruloyl putrescine (isomer of 1178); 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$NAME: Feruloyl putrescine (isomer of 1178)
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₁₄H₂₀N₂O₃
CH$EXACT_MASS: 264.325
CH$SMILES: O=C(C=CC=1C=CC(O)=C(OC)C=1)NCCCCN
CH$IUPAC: InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)
CH$LINK: INCHIKEY SFUVCMKSYKHYLD-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 2.7
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 265.1547

PK$SPLASH: splash10-00os-0940000000-1b294aaedf076cf26bf1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  89.03394 28.0 44
  89.10873 18.0 28
  103.05941 22.0 34
  116.09249 20.0 31
  117.03345 75.0 117
  118.03186 33.0 52
  145.01587 69.0 108
  145.02721 119.0 186
  145.03435 73.0 114
  146.03372 28.0 44
  149.05592 25.0 39
  160.07812 25.0 39
  177.05396 638.0 999
  178.05309 18.0 28
  179.06332 18.0 28
  194.07599 18.0 28
  248.13171 94.0 147
  265.12729 17.0 27
  265.14398 111.0 174
  265.15393 300.0 470
  265.16788 72.0 113
//