ACCESSION: MSBNK-BS-BS003937
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
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$FOCUSED_ION: PRECURSOR_M/Z 577.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0551-0790100000-ba210c828673adbc07c8
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  109.0293 150 150
  123.0450 169 169
  125.0247 999 999
  126.0297 120 120
  137.0241 327 327
  149.0243 128 128
  151.0399 240 240
  161.0241 380 380
  163.0029 79 79
  164.0112 115 115
  165.0187 139 139
  175.0399 184 184
  177.0190 153 153
  179.0348 118 118
  187.0399 126 126
  203.0705 209 209
  205.0142 74 74
  205.0495 156 156
  217.0499 76 76
  221.0812 102 102
  227.0702 86 86
  229.0500 169 169
  230.0570 77 77
  243.0285 156 156
  245.0454 127 127
  245.0814 577 577
  246.0854 91 91
  247.0618 71 71
  255.0301 311 311
  256.0365 321 321
  257.0446 166 166
  269.0443 95 95
  273.0400 75 75
  281.0456 156 156
  283.0237 116 116
  285.0397 267 267
  286.0451 99 99
  289.0714 546 546
  290.0768 105 105
  297.0406 86 86
  339.0874 165 165
  407.0772 470 470
  408.0811 164 164
//