ACCESSION: MSBNK-RIKEN-PR306753
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$SPLASH: splash10-014r-0283943170-12316132746606a89aac
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  111.43831 37.0 37
  125.02496 220.0 220
  137.01236 35.0 35
  137.02396 53.0 53
  161.01761 30.0 30
  162.03226 35.0 35
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  231.07388 50.0 50
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  243.02248 220.0 220
  243.07289 43.0 43
  245.03769 77.0 77
  245.05225 75.0 75
  245.06058 37.0 37
  246.04445 40.0 40
  261.03833 35.0 35
  273.03931 38.0 38
  284.05496 30.0 30
  286.0401 73.0 73
  287.04462 95.0 95
  287.0567 258.0 258
  288.05542 70.0 70
  289.06754 347.0 347
  299.05859 78.0 78
  300.04767 42.0 42
  307.0527 37.0 37
  327.04636 43.0 43
  327.09021 55.0 55
  328.04297 30.0 30
  330.06165 30.0 30
  331.06769 45.0 45
  340.11029 68.0 68
  368.24869 40.0 40
  379.11523 33.0 33
  381.10623 40.0 40
  382.06604 47.0 47
  391.03195 68.0 68
  392.05191 33.0 33
  405.04297 40.0 40
  407.0715 120.0 120
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  408.07971 148.0 148
  413.06699 65.0 65
  414.08905 45.0 45
  419.07968 32.0 32
  423.08118 102.0 102
  423.22278 42.0 42
  424.0939 30.0 30
  425.07907 128.0 128
  425.09723 35.0 35
  426.06885 60.0 60
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  427.10342 87.0 87
  437.08105 37.0 37
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  451.09576 220.0 220
  452.06143 57.0 57
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  544.07697 50.0 50
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  693.12689 73.0 73
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  739.19928 37.0 37
  822.19403 33.0 33
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  864.21301 85.0 85
  865.06226 33.0 33
  865.19983 1000.0 999
  865.23499 145.0 145
//