ACCESSION: MSBNK-BS-BS003947
RECORD_TITLE: Procyanidin B1; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8513-1505.15
AC$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$FOCUSED_ION: PRECURSOR_M/Z 577.136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0050960000-456238d05a29305098bb
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  125.0241 167 167
  126.0283 10 10
  161.0248 37 37
  243.0292 12 12
  245.0448 69 69
  245.0818 23 23
  246.0495 11 11
  269.0471 11 11
  273.0400 43 43
  285.0402 130 130
  286.0453 48 48
  287.0557 311 311
  288.0601 59 59
  289.0721 991 991
  290.0769 160 160
  291.0797 10 10
  297.0398 15 15
  299.0559 98 98
  300.0602 19 19
  327.0503 12 12
  328.0547 13 13
  329.0658 35 35
  331.0813 19 19
  339.0869 15 15
  381.0967 32 32
  382.1022 10 10
  405.0591 13 13
  407.0778 733 733
  408.0818 202 202
  409.0850 29 29
  410.0972 10 10
  423.0715 139 139
  424.0770 69 69
  425.0886 964 964
  426.0930 246 246
  427.0963 31 31
  447.0705 18 18
  448.0745 12 12
  449.0875 116 116
  450.0910 48 48
  451.1039 381 381
  452.0791 36 36
  452.1078 91 91
  453.0822 30 30
  467.1002 13 13
  513.1176 11 11
  533.1456 18 18
  539.0973 46 46
  540.1039 22 22
  556.0959 35 35
  557.1063 37 37
  558.1093 17 17
  559.1238 54 54
  560.1277 13 13
  574.1084 43 43
  575.1205 295 295
  576.1237 188 188
  577.1360 999 999
  578.1411 322 322
  579.1429 55 55
//