ACCESSION: MSBNK-RIKEN-PR306801
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$SPLASH: splash10-01t9-0971200000-4b961b4b753fd8fe02a5
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  108.05066 52.0 52
  109.02857 149.0 149
  123.04493 41.0 41
  125.02482 1000.0 999
  133.02219 71.0 71
  137.01694 56.0 56
  137.02789 227.0 227
  151.03935 41.0 41
  159.05016 58.0 58
  161.02324 475.0 475
  162.02148 41.0 41
  162.0294 86.0 86
  163.0013 48.0 48
  164.01137 95.0 95
  165.01801 45.0 45
  173.04137 58.0 58
  177.01518 43.0 43
  179.02792 50.0 50
  183.08383 93.0 93
  187.04117 39.0 39
  190.03342 60.0 60
  199.03609 60.0 60
  201.05946 123.0 123
  205.05966 56.0 56
  217.01285 54.0 54
  217.0511 43.0 43
  217.06174 65.0 65
  219.05803 63.0 63
  225.05405 48.0 48
  227.06831 52.0 52
  228.04509 56.0 56
  229.04626 43.0 43
  237.08331 63.0 63
  241.05136 80.0 80
  243.02823 248.0 248
  243.06351 60.0 60
  244.03235 48.0 48
  245.02811 54.0 54
  245.04427 134.0 134
  245.07657 238.0 238
  252.03682 52.0 52
  253.04987 39.0 39
  255.03325 58.0 58
  256.02893 54.0 54
  256.0466 60.0 60
  257.03668 52.0 52
  257.04813 41.0 41
  273.03375 73.0 73
  274.04742 43.0 43
  285.05219 67.0 67
  285.09021 50.0 50
  286.05249 45.0 45
  287.05969 97.0 97
  289.07098 147.0 147
  297.03497 39.0 39
  309.07166 41.0 41
  312.06039 48.0 48
  329.05685 39.0 39
  339.056 45.0 45
  339.09485 58.0 58
  343.05206 73.0 73
  363.08347 149.0 149
  376.06 52.0 52
  383.10281 56.0 56
  384.11411 43.0 43
  407.06683 43.0 43
  407.08752 117.0 117
  408.07401 134.0 134
  411.06619 121.0 121
  417.06046 48.0 48
  421.07745 43.0 43
  435.07883 80.0 80
  453.06793 45.0 45
  469.11465 45.0 45
  540.12115 50.0 50
//