ACCESSION: MSBNK-RIKEN-PR306739
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$SPLASH: splash10-0a4u-0194720000-266a44c96e21ea7832a0
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  125.02484 258.0 258
  137.02553 101.0 101
  149.01781 43.0 43
  165.01195 41.0 41
  167.03384 112.0 112
  217.04999 92.0 92
  227.07812 129.0 129
  243.02199 131.0 131
  243.03502 138.0 138
  245.02704 41.0 41
  245.03867 108.0 108
  245.05815 45.0 45
  245.07462 84.0 84
  247.04961 56.0 56
  257.03476 39.0 39
  261.04279 80.0 80
  262.04285 41.0 41
  271.05338 56.0 56
  273.03326 43.0 43
  283.02789 112.0 112
  286.05124 45.0 45
  287.05508 402.0 402
  288.04794 65.0 65
  289.05731 80.0 80
  289.07056 157.0 157
  289.08163 148.0 148
  290.0545 71.0 71
  290.06754 131.0 131
  290.08023 54.0 54
  291.08289 47.0 47
  298.03503 39.0 39
  299.04126 65.0 65
  299.05533 45.0 45
  309.06793 90.0 90
  311.06497 65.0 65
  329.06299 43.0 43
  337.07382 41.0 41
  341.06055 135.0 135
  341.07272 45.0 45
  348.07651 39.0 39
  353.07208 67.0 67
  357.4812 110.0 110
  363.07162 49.0 49
  365.05292 45.0 45
  367.08011 62.0 62
  369.10718 65.0 65
  382.05331 39.0 39
  383.09021 62.0 62
  387.05447 92.0 92
  391.07407 39.0 39
  394.06775 54.0 54
  395.09317 47.0 47
  405.0621 58.0 58
  407.01321 56.0 56
  407.07663 1000.0 999
  408.06863 105.0 105
  409.08078 45.0 45
  410.08536 47.0 47
  411.07657 99.0 99
  413.07782 49.0 49
  413.09009 62.0 62
  415.08273 67.0 67
  423.09958 65.0 65
  425.10312 45.0 45
  434.05676 52.0 52
  447.07132 39.0 39
  449.08597 52.0 52
  449.09631 103.0 103
  451.09503 45.0 45
  451.11771 43.0 43
  452.0961 118.0 118
  465.05988 45.0 45
  493.10751 43.0 43
  507.06207 41.0 41
  525.05865 49.0 49
  525.08478 90.0 90
  543.07855 120.0 120
  560.12488 45.0 45
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  574.10339 41.0 41
  575.12018 60.0 60
  577.13928 39.0 39
  587.1015 47.0 47
  658.09753 39.0 39
  694.08582 45.0 45
  696.1272 45.0 45
  756.15735 54.0 54
  836.10822 47.0 47
//