ACCESSION: MSBNK-BS-BS003946
RECORD_TITLE: Procyanidin B1; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
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$FOCUSED_ION: PRECURSOR_M/Z 577.1358
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-052r-0191600000-fe7651fd7e7097baa30a
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  124.0482 1 1
  125.0240 196 196
  126.0281 17 17
  137.0241 27 27
  161.0240 76 76
  229.0489 11 11
  243.0306 21 21
  243.0667 12 12
  245.0451 49 49
  245.0810 85 85
  246.0861 13 13
  255.0293 19 19
  256.0351 11 11
  257.0436 10 10
  269.0445 16 16
  273.0400 52 52
  274.0436 11 11
  281.0446 15 15
  283.0234 13 13
  284.0314 10 10
  285.0401 115 115
  286.0444 45 45
  287.0549 113 113
  288.0595 23 23
  289.0723 999 999
  290.0760 155 155
  291.0803 12 12
  297.0390 14 14
  299.0549 46 46
  300.0605 12 12
  313.0337 11 11
  325.0769 1 1
  327.0513 17 17
  328.0577 17 17
  329.0663 33 33
  339.0870 46 46
  340.0899 10 10
  341.0661 10 10
  381.0993 45 45
  382.1016 13 13
  405.0613 13 13
  407.0779 638 638
  408.0823 168 168
  409.0856 22 22
  423.0711 34 34
  424.0768 18 18
  425.0874 119 119
  426.0915 34 34
  449.0885 47 47
  450.0931 20 20
  451.1019 78 78
  452.0747 15 15
  452.1084 20 20
  453.0786 12 12
  471.1071 11 11
  539.0984 31 31
  540.1022 15 15
  556.0961 14 14
  557.1033 11 11
  575.1172 17 17
  576.1218 10 10
  577.1358 26 26
//