ACCESSION: MSBNK-BS-BS003948
RECORD_TITLE: Procyanidin B1; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8514-1505.15
AC$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$FOCUSED_ION: PRECURSOR_M/Z 577.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0551-0690000000-0de917967e41c73de31b
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  109.0296 172 172
  121.0289 67 67
  122.0368 38 38
  123.0443 145 145
  125.0242 999 999
  126.0286 69 69
  137.0236 308 308
  138.0288 31 31
  139.0377 41 41
  147.0448 31 31
  149.0241 114 114
  150.0300 30 30
  151.0389 256 256
  159.0452 36 36
  161.0240 316 316
  161.0610 49 49
  162.0316 78 78
  163.0026 89 89
  163.0389 57 57
  164.0109 102 102
  165.0181 148 148
  167.0331 41 41
  175.0396 174 174
  177.0181 134 134
  179.0340 93 93
  187.0397 98 98
  188.0460 37 37
  189.0537 33 33
  202.0627 41 41
  203.0332 36 36
  203.0702 150 150
  205.0132 75 75
  205.0505 141 141
  215.0342 41 41
  217.0499 64 64
  221.0820 91 91
  225.0543 40 40
  227.0332 64 64
  227.0692 83 83
  228.0412 59 59
  229.0499 145 145
  230.0568 73 73
  231.0285 69 69
  240.0406 31 31
  241.0490 69 69
  243.0301 177 177
  243.0654 33 33
  244.0346 56 56
  245.0451 126 126
  245.0815 578 578
  246.0865 97 97
  247.0613 79 79
  255.0291 314 314
  255.0636 30 30
  256.0365 272 272
  257.0441 154 154
  258.0486 39 39
  259.0591 35 35
  269.0440 90 90
  270.0500 33 33
  271.0612 73 73
  273.0397 64 64
  281.0452 136 136
  282.0510 32 32
  283.0230 100 100
  283.0573 31 31
  284.0279 76 76
  285.0403 273 273
  286.0443 88 88
  287.0537 44 44
  289.0717 567 567
  290.0780 72 72
  297.0393 79 79
  298.0440 38 38
  299.0545 31 31
  307.0596 56 56
  315.0876 43 43
  321.0773 30 30
  339.0856 133 133
  340.0918 34 34
  363.0826 47 47
  389.0659 33 33
  407.0773 394 394
  408.0812 124 124
  471.1103 36 36
//