ACCESSION: MSBNK-RIKEN-PR311024
RECORD_TITLE: Diferuloyl putrescine; 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$NAME: Diferuloyl putrescine
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₂₄H₂₈N₂O₆
CH$EXACT_MASS: 440.496
CH$SMILES: OC(=NCCCCN=C(O)C=CC=1C=CC(O)=C(OC)C=1)C=CC=2C=CC(O)=C(OC)C=2
CH$IUPAC: InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)
CH$LINK: INCHIKEY CHEMZHJQHCVLFI-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 5.19
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 441.2024

PK$SPLASH: splash10-002f-0940600000-8a029d0f2412c654ada2
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  72.08932 28.0 21
  115.08404 24.0 18
  117.02673 30.0 22
  117.03387 18.0 13
  145.00072 21.0 15
  145.02898 338.0 248
  146.03085 22.0 16
  146.03978 24.0 18
  149.06174 69.0 51
  177.0564 1184.0 870
  178.0519 66.0 49
  178.06252 113.0 83
  214.96542 20.0 15
  247.14983 32.0 24
  248.12627 27.0 20
  248.14157 17.0 12
  249.12872 17.0 12
  252.10925 17.0 12
  265.1304 22.0 16
  265.15598 528.0 388
  266.15121 37.0 27
  266.15933 128.0 94
  267.16284 23.0 17
  291.1391 43.0 32
  292.13489 17.0 12
  337.11893 16.0 12
  437.90729 18.0 13
  441.08783 22.0 16
  441.20053 1359.0 999
  441.25281 41.0 30
//