ACCESSION: MSBNK-RIKEN-PR311085
RECORD_TITLE: Dicaffeoyl Coumaroyl 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$NAME: Dicaffeoyl Coumaroyl Spermidine
CH$COMPOUND_CLASS: Coumaric acid and derivatives
CH$FORMULA: C₃₄H₃₇N₃O₈
CH$EXACT_MASS: 615.683
CH$SMILES: O=C(C=CC1=CC=C(O)C=C1)NCCCN(C(=O)C=CC=2C=CC(O)=C(O)C=2)CCCCNC(=O)C=CC=3C=CC(O)=C(O)C=3
CH$IUPAC: InChI=1S/C34H37N3O8/c38-27-11-4-24(5-12-27)8-15-32(43)36-19-3-21-37(34(45)17-10-26-7-14-29(40)31(42)23-26)20-2-1-18-35-33(44)16-9-25-6-13-28(39)30(41)22-25/h4-17,22-23,38-42H,1-3,18-21H2,(H,35,44)(H,36,43)
CH$LINK: INCHIKEY XYBWBOHZMFLRBQ-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
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 616.2651

PK$SPLASH: splash10-0uk9-0030902000-35f9ada731e4ebc0f702
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  147.05153 19.0 148
  204.11354 21.0 164
  220.09276 96.0 749
  291.16422 17.0 133
  402.00562 24.0 187
  435.08478 17.0 133
  437.20468 20.0 156
  452.21295 17.0 133
  454.19495 17.0 133
  454.23465 128.0 999
  455.2247 17.0 133
  455.23795 19.0 148
  455.26157 20.0 156
  456.23376 27.0 211
  565.31451 20.0 156
  615.26855 18.0 140
  616.25507 17.0 133
  616.27582 46.0 359
//