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MassBank Record: PR101005

Procyanidin C1; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR101005
RECORD_TITLE: Procyanidin C1; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Procyanidin C1
CH$NAME: Procyanidol C1
CH$NAME: Proanthocyanidin C1
CH$NAME: Epicatechin-(4.beta.--8)epicatechin-(4.beta.--8)epicatechin
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C45H38O18
CH$EXACT_MASS: 866.20581
CH$SMILES: c(c1)(C(O2)C(O)Cc(c(O)3)c2c(C(c54)C(C(c(c9)cc(O)c(c9)O)Oc4c(C(c76)C(C(c(c8)cc(O)c(c8)O)Oc6cc(O)cc7O)O)c(cc(O)5)O)O)c(O)c3)ccc(c(O)1)O
CH$IUPAC: InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1
CH$LINK: CAS 37064-30-5
CH$LINK: CHEMSPIDER 148540
CH$LINK: PUBCHEM CID:169853
CH$LINK: INCHIKEY MOJZMWJRUKIQGL-XILRTYJMSA-N
CH$LINK: COMPTOX DTXSID10190562

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 865.23
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-016r-0340210090-7a35b5c8f1ccbf9ce4fe
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  125.0295 1104 507
  161.0307 316 145
  243.0406 313.6 144
  287.0688 568.2 261
  289.0844 603.2 277
  407.0960 620.7 285
  425.1075 235.9 108
  575.1474 254.4 117
  577.1609 352.4 162
  695.1710 223.4 103
  713.1839 204.6 94
  865.2354 2175 999
  866.2419 1107 508
//

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