ACCESSION: MSBNK-BS-BS003941
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
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$FOCUSED_ION: PRECURSOR_M/Z 577.1351
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-052r-0191600000-9a516f7211ac18d6e0fe
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  125.0243 207 207
  126.0296 31 31
  137.0239 26 26
  151.0400 10 10
  161.0237 69 69
  165.0189 11 11
  175.0401 10 10
  177.0189 12 12
  229.0510 11 11
  243.0300 14 14
  243.0649 13 13
  244.0356 10 10
  245.0453 54 54
  245.0814 86 86
  246.0487 15 15
  246.0859 18 18
  255.0291 21 21
  257.0440 11 11
  269.0451 17 17
  273.0401 57 57
  274.0450 16 16
  281.0453 14 14
  283.0230 10 10
  284.0305 11 11
  285.0402 94 94
  286.0453 50 50
  287.0561 135 135
  288.0608 28 28
  289.0727 999 999
  290.0766 180 180
  291.0801 15 15
  297.0396 15 15
  299.0556 45 45
  300.0622 14 14
  327.0515 17 17
  328.0584 16 16
  329.0653 37 37
  331.0809 10 10
  339.0874 48 48
  340.0902 16 16
  381.0979 51 51
  382.1024 19 19
  405.0601 11 11
  407.0787 675 675
  408.0831 217 217
  409.0887 32 32
  423.0716 28 28
  424.0765 20 20
  425.0880 127 127
  426.0934 47 47
  449.0872 40 40
  450.0918 20 20
  451.1037 80 80
  452.0746 12 12
  452.1090 26 26
  539.0975 17 17
  540.1058 12 12
  556.0974 14 14
  557.1022 11 11
  575.1183 12 12
  576.1229 10 10
  577.1351 20 20
  578.1436 11 11
//