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MassBank Record: MSBNK-RIKEN-PR311116

Di-dihydrocaffeoyl spermidine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR311116
RECORD_TITLE: Di-dihydrocaffeoyl spermidine; 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$NAME: Di-dihydrocaffeoyl spermidine
CH$COMPOUND_CLASS: Caffeic acid and derivatives
CH$FORMULA: C25H35N3O6
CH$EXACT_MASS: 473.57
CH$SMILES: O=C(NCCCNCCCCNC(=O)CCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2
CH$IUPAC: InChI=1S/C25H35N3O6/c29-20-8-4-18(16-22(20)31)6-10-24(33)27-14-2-1-12-26-13-3-15-28-25(34)11-7-19-5-9-21(30)23(32)17-19/h4-5,8-9,16-17,26,29-32H,1-3,6-7,10-15H2,(H,27,33)(H,28,34)
CH$LINK: INCHIKEY RNEHQZRKZJSYOL-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 3.14
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 474.2603

PK$SPLASH: splash10-00di-0140900000-8a2348832ed3f9edc73f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  123.02113 29.0 11
  123.04145 58.0 22
  123.04922 23.0 9
  163.06532 18.0 7
  165.04002 57.0 22
  165.05663 213.0 81
  193.11746 25.0 10
  221.12726 25.0 10
  221.60089 17.0 6
  222.08626 18.0 7
  222.11021 510.0 195
  222.11926 750.0 286
  223.1051 34.0 13
  223.11264 55.0 21
  223.12611 45.0 17
  236.1306 62.0 24
  292.20062 18.0 7
  349.06799 17.0 6
  426.88907 17.0 6
  456.25803 23.0 9
  457.21173 20.0 8
  457.24542 67.0 26
  458.20953 34.0 13
  472.24448 42.0 16
  473.24811 25.0 10
  474.11411 20.0 8
  474.20297 19.0 7
  474.21942 41.0 16
  474.25919 2618.0 999
//

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