ACCESSION: MSBNK-BS-BS003939
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.20)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Procyanidin B2
CH$NAME: 4,8'-Bi((+)-epicatechin))
CH$NAME: cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)
CH$NAME: (-)-Epicatechin-(4-beta-8)-(-)-epicatechin
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$IUPAC: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
CH$LINK: CAS 29106-49-8
CH$LINK: CHEMSPIDER 109417
CH$LINK: INCHIKEY XFZJEEAOWLFHDH-NFJBMHMQSA-N
CH$LINK: KNAPSACK C00009077
CH$LINK: PUBCHEM CID:122738

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8518-1505.16
AC$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 152.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 577.1368
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0000190000-82899b68a12b3ff7f0a3
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  125.0238 4 4
  245.0439 4 4
  285.0388 9 9
  286.0455 9 9
  287.0558 34 34
  288.0592 8 8
  289.0710 29 29
  290.0763 6 6
  299.0556 3 3
  405.0613 1 1
  406.0611 1 1
  407.0778 19 19
  408.0820 8 8
  409.0858 2 2
  422.0570 1 1
  423.0719 32 32
  424.0775 22 22
  425.0885 160 160
  426.0925 56 56
  427.0974 6 6
  447.0719 1 1
  448.0742 1 1
  449.0873 11 11
  450.0906 5 5
  451.1038 16 16
  452.0742 2 2
  452.1079 4 4
  453.0805 3 3
  464.0708 2 2
  465.0767 1 1
  531.1244 1 1
  539.0947 1 1
  546.1108 1 1
  556.0983 6 6
  557.1047 4 4
  558.1110 2 2
  559.1244 3 3
  560.1324 1 1
  573.1015 2 2
  574.1086 46 46
  575.1192 189 189
  575.2236 1 1
  576.1254 135 135
  577.1368 999 999
  577.2651 2 2
  577.3076 2 2
  578.1413 441 441
  578.2493 1 1
  578.2831 1 1
  579.1442 66 66
  580.1465 12 12
//