ACCESSION: MSBNK-RIKEN-PR311013
RECORD_TITLE: Feruloyl putrescine (isomer of 1173); 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$NAME: Feruloyl putrescine (isomer of 1173)
CH$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 2.9
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$SPLASH: splash10-00or-0940000000-0499adeffe782f8887ff
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  72.07803 22.0 9
  72.08373 57.0 23
  78.04995 38.0 15
  79.05027 23.0 9
  89.03937 79.0 32
  89.10148 29.0 12
  89.10889 70.0 28
  103.05075 20.0 8
  105.03405 27.0 11
  109.0993 21.0 8
  114.08791 21.0 8
  115.08703 45.0 18
  115.09396 23.0 9
  117.03322 280.0 113
  118.03819 45.0 18
  118.04354 43.0 17
  134.02032 18.0 7
  134.03018 39.0 16
  135.04129 20.0 8
  145.00494 21.0 8
  145.02879 1036.0 419
  146.02911 82.0 33
  147.03255 20.0 8
  147.03883 40.0 16
  149.06194 109.0 44
  150.06049 19.0 8
  152.06735 19.0 8
  162.09151 17.0 7
  175.10559 27.0 11
  177.02255 17.0 7
  177.03867 51.0 21
  177.05412 2469.0 999
  178.03818 20.0 8
  178.05734 431.0 174
  179.05681 29.0 12
  180.50751 18.0 7
  186.05254 25.0 10
  247.12572 17.0 7
  247.13763 18.0 7
  248.12814 208.0 84
  249.13329 54.0 22
  262.60193 30.0 12
  265.12311 20.0 8
  265.15729 2022.0 818
  265.2012 17.0 7
//