ACCESSION: MSBNK-RIKEN-PR306774
RECORD_TITLE: Procyanidin C1; 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: registered in RIKEN PlaSMA

CH$NAME: Procyanidin C1
CH$COMPOUND_CLASS: Biflavonoids and polyflavonoids
CH$FORMULA: C₄₅H₃₈O₁₈
CH$EXACT_MASS: 866.781
CH$SMILES: OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
CH$IUPAC: InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2
CH$LINK: INCHIKEY MOJZMWJRUKIQGL-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.463467
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 865.19853794783

PK$SPLASH: splash10-004i-0891100000-45007646da892f30a58d
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  123.0356 35.0 35
  123.04453 42.0 42
  123.04993 32.0 32
  125.02525 1000.0 999
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  151.04076 73.0 73
  161.02153 290.0 290
  161.03287 35.0 35
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  163.03783 68.0 68
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  164.0173 58.0 58
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  165.02325 102.0 102
  166.02509 52.0 52
  167.03186 82.0 82
  173.06358 37.0 37
  175.03534 155.0 155
  175.04413 48.0 48
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  177.01521 62.0 62
  177.05583 43.0 43
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  197.05968 38.0 38
  203.03281 55.0 55
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  203.07161 30.0 30
  205.04803 50.0 50
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  217.03674 47.0 47
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  244.03169 149.0 149
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  245.08014 77.0 77
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  449.09259 78.0 78
  522.07465 35.0 35
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  526.0766 30.0 30
  665.16083 37.0 37
//