ACCESSION: MSBNK-BS-BS003938
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8514-1505.16
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0300090000-f0366f761dd35900f408
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  423.0712 16 16
  424.0763 10 10
  425.0874 18 18
  426.0909 10 10
  555.0918 13 13
  571.0870 35 35
  572.0910 17 17
  573.1039 125 125
  574.1080 86 86
  575.1196 200 200
  576.1241 132 132
  577.1368 999 999
  578.1416 736 736
  579.1457 253 253
  580.1484 61 61
  581.1516 13 13
  599.1162 17 17
  600.1229 12 12
  695.0715 11 11
  1149.2281 23 23
  1150.2379 27 27
  1151.2471 65 65
  1152.2527 78 78
  1153.2609 103 103
  1154.2694 98 98
  1155.2780 173 173
  1156.2847 200 200
  1157.2898 132 132
  1158.2930 68 68
  1159.2966 23 23
  1441.3313 11 11
  1441.8286 15 15
  1442.3328 18 18
  1442.8435 20 20
  1443.3445 22 22
  1443.8446 22 22
  1444.3467 23 23
  1444.8500 23 23
  1445.3573 19 19
  1445.8639 16 16
  1446.3669 11 11
//