ACCESSION: MSBNK-BS-BS003943
RECORD_TITLE: Procyanidin B1; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Procyanidin B1
CH$NAME: cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)
CH$NAME: (-)-Epicatechin-(4-beta-8)-(+)-catechin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₀H₂₆O₁₂
CH$EXACT_MASS: 578.14243
CH$SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
CH$IUPAC: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
CH$LINK: CAS 20315-25-7
CH$LINK: CHEMSPIDER 9425166
CH$LINK: INCHIKEY XFZJEEAOWLFHDH-UKWJTHFESA-N
CH$LINK: KNAPSACK C00009075
CH$LINK: PUBCHEM CID:11250133

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8514-1505.15
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 106.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 577.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-052r-0390200000-9f1e13b0bba9785308a3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  109.0286 40 40
  125.0241 452 452
  126.0280 37 37
  137.0242 91 91
  151.0397 45 45
  161.0244 167 167
  165.0188 50 50
  175.0400 48 48
  177.0179 46 46
  179.0341 32 32
  203.0700 42 42
  205.0493 45 45
  229.0495 51 51
  243.0287 76 76
  245.0446 78 78
  245.0815 344 344
  246.0854 56 56
  247.0592 31 31
  255.0287 94 94
  256.0368 69 69
  257.0451 48 48
  269.0448 35 35
  273.0397 81 81
  281.0456 51 51
  283.0247 37 37
  284.0315 30 30
  285.0393 215 215
  286.0452 62 62
  287.0539 60 60
  289.0718 999 999
  290.0758 155 155
  297.0398 42 42
  299.0552 32 32
  329.0653 38 38
  339.0875 140 140
  340.0877 31 31
  381.0975 41 41
  407.0781 692 692
  408.0817 174 174
//