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MassBank Record: MSBNK-RIKEN-PR311119

Procyanidin; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR311119
RECORD_TITLE: Procyanidin; 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$NAME: Procyanidin
CH$COMPOUND_CLASS: Biflavonoids
CH$FORMULA: C30H26O12
CH$EXACT_MASS: 578.526
CH$SMILES: OC6=CC(O)=C2C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2C5=C(O)C=C(O)C4=C5(OC(C=3C=CC(O)=C(O)C=3)C(O)C4))=C6
CH$IUPAC: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2
CH$LINK: INCHIKEY XFZJEEAOWLFHDH-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 2.85
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 579.1503

PK$SPLASH: splash10-004i-0692160000-65ff910be4c46ada9005
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  123.04871 24.0 93
  127.04263 133.0 517
  128.03961 28.0 109
  139.02281 43.0 167
  139.03906 18.0 70
  151.02113 33.0 128
  163.03477 101.0 393
  163.04529 20.0 78
  189.04533 18.0 70
  191.0376 22.0 86
  203.0471 32.0 124
  230.04335 17.0 66
  232.08043 35.0 136
  235.54662 18.0 70
  245.04713 17.0 66
  246.04533 18.0 70
  247.05499 38.0 148
  247.0699 35.0 136
  257.05994 18.0 70
  259.06259 24.0 93
  260.05969 17.0 66
  271.0618 60.0 233
  273.07794 23.0 89
  275.0466 17.0 66
  275.05722 17.0 66
  275.9704 17.0 66
  287.05972 20.0 78
  289.07303 59.0 229
  291.08414 109.0 424
  292.09866 17.0 66
  301.05441 20.0 78
  301.06659 17.0 66
  301.10132 18.0 70
  303.07776 25.0 97
  303.10449 37.0 144
  333.08011 21.0 82
  379.08081 17.0 66
  380.07974 34.0 132
  409.09055 20.0 78
  409.10657 38.0 148
  427.10623 36.0 140
  459.12277 18.0 70
  474.1058 23.0 89
  537.86682 20.0 78
  562.1427 17.0 66
  579.13861 156.0 606
  579.15967 257.0 999
//

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