ACCESSION: MSBNK-RIKEN-PR306767
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$SPLASH: splash10-000i-0292520000-dfdc302ef5f07d56beda
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  125.01764 151.0 151
  125.02438 432.0 432
  126.0249 44.0 44
  126.02974 56.0 56
  151.04099 56.0 56
  161.01552 40.0 40
  161.02013 100.0 100
  161.02841 36.0 36
  161.06006 36.0 36
  163.02339 44.0 44
  175.0473 36.0 36
  177.0108 36.0 36
  177.02293 86.0 86
  205.01628 52.0 52
  219.02797 40.0 40
  225.05016 56.0 56
  229.01082 40.0 40
  229.05276 54.0 54
  243.03313 410.0 410
  245.03616 50.0 50
  245.05244 143.0 143
  245.08195 42.0 42
  246.0463 155.0 155
  255.02744 46.0 46
  255.06026 42.0 42
  261.03192 84.0 84
  261.04239 42.0 42
  269.03946 42.0 42
  273.02731 80.0 80
  273.04901 78.0 78
  283.0123 58.0 58
  283.37674 36.0 36
  285.0087 100.0 100
  285.04333 167.0 167
  287.0535 695.0 694
  288.05942 56.0 56
  289.07007 1000.0 999
  290.06888 261.0 261
  291.0892 60.0 60
  297.04816 48.0 48
  299.05322 151.0 151
  303.03622 54.0 54
  309.0332 40.0 40
  315.08173 40.0 40
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  331.06067 42.0 42
  337.05536 76.0 76
  337.06955 66.0 66
  339.05716 56.0 56
  339.07977 102.0 102
  339.0918 44.0 44
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  341.06805 100.0 100
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  365.06686 88.0 88
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  381.08072 50.0 50
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  407.06448 474.0 474
  407.0798 219.0 219
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  408.07816 36.0 36
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  412.07236 82.0 82
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  426.07825 52.0 52
  426.09824 88.0 88
  427.09818 38.0 38
  448.07925 48.0 48
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  449.09756 42.0 42
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  518.1167 58.0 58
  526.08752 50.0 50
  527.06921 44.0 44
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  543.08514 149.0 149
  543.09937 42.0 42
  544.08197 36.0 36
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  555.09265 52.0 52
  556.09442 64.0 64
  559.13898 86.0 86
  560.11292 52.0 52
  569.08801 38.0 38
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  576.1167 42.0 42
  577.12402 181.0 181
  578.1145 38.0 38
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  629.12164 42.0 42
  677.12787 36.0 36
  677.1416 78.0 78
  695.14374 161.0 161
  712.16382 88.0 88
  713.15283 86.0 86
  714.13281 52.0 52
//