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MassBank Record: MSBNK-RIKEN-PR311084

Tricoumaroyl spermidine (isomer of 2952); LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR311084
RECORD_TITLE: Tricoumaroyl spermidine (isomer of 2952); 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$NAME: Tricoumaroyl spermidine (isomer of 2952)
CH$COMPOUND_CLASS: Coumaric acid and derivatives
CH$FORMULA: C34H37N3O6
CH$EXACT_MASS: 583.685
CH$SMILES: O=C(C=CC1=CC=C(O)C=C1)NCCCN(C(=O)C=CC2=CC=C(O)C=C2)CCCCNC(=O)C=CC3=CC=C(O)C=C3
CH$IUPAC: InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)
CH$LINK: INCHIKEY PFDVWJCSCYDRMZ-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 5.62
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 584.2744

PK$SPLASH: splash10-001r-0140980000-aeb4da69ad13886705e2
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  127.02066 17.0 32
  147.04263 27.0 51
  147.0507 19.0 36
  155.12662 16.0 30
  156.10143 23.0 44
  204.09003 17.0 32
  204.10031 45.0 86
  204.11192 88.0 167
  217.14313 19.0 36
  218.11433 21.0 40
  219.12271 16.0 30
  275.14078 25.0 48
  275.17773 44.0 84
  292.20285 31.0 59
  292.21579 16.0 30
  318.17383 21.0 40
  413.74667 17.0 32
  420.05988 16.0 30
  420.22025 34.0 65
  420.24023 24.0 46
  421.22058 34.0 65
  438.20871 57.0 108
  438.24039 261.0 497
  439.22961 59.0 112
  439.24551 100.0 190
  565.21808 20.0 38
  584.27991 525.0 999
  584.31171 23.0 44
//

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