ACCESSION: MSBNK-BS-BS003940
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 577.136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0050950000-7c3e401e0cdbb5a2faba
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  125.0242 153 153
  126.0295 18 18
  161.0238 35 35
  243.0663 11 11
  245.0448 76 76
  245.0810 22 22
  246.0509 16 16
  255.0286 10 10
  273.0402 43 43
  274.0450 11 11
  285.0406 95 95
  286.0450 58 58
  287.0556 328 328
  288.0604 83 83
  289.0722 894 894
  290.0761 161 161
  291.0797 15 15
  297.0401 11 11
  299.0561 106 106
  300.0603 23 23
  327.0508 16 16
  328.0564 10 10
  329.0657 30 30
  331.0827 13 13
  339.0867 13 13
  381.0961 38 38
  382.1014 13 13
  405.0615 18 18
  406.0667 14 14
  407.0778 750 750
  408.0824 249 249
  409.0855 36 36
  413.0849 10 10
  423.0717 108 108
  424.0769 85 85
  425.0885 999 999
  426.0929 364 364
  427.0960 50 50
  447.0692 14 14
  448.0749 13 13
  449.0878 106 106
  450.0908 47 47
  451.1030 366 366
  452.1075 103 103
  453.0817 18 18
  454.0879 11 11
  533.1433 12 12
  539.0972 23 23
  540.1027 13 13
  556.0969 35 35
  557.1044 30 30
  558.1099 15 15
  559.1237 46 46
  560.1271 17 17
  574.1086 56 56
  575.1192 231 231
  576.1244 166 166
  577.1360 850 850
  578.1404 398 398
  579.1431 57 57
  580.1490 11 11
//