ACCESSION: MSBNK-BS-BS003942
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
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$FOCUSED_ION: PRECURSOR_M/Z 575.108
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-052r-0391200000-f0bdc661ae52358a3a75
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  109.0281 34 34
  121.0302 10 10
  123.0443 26 26
  125.0244 460 460
  126.0299 59 59
  137.0242 103 103
  138.0289 10 10
  149.0238 22 22
  151.0397 59 59
  161.0240 150 150
  161.0592 12 12
  162.0289 28 28
  163.0028 20 20
  163.0393 14 14
  164.0100 23 23
  165.0185 46 46
  167.0340 13 13
  175.0393 59 59
  177.0190 56 56
  178.0244 11 11
  179.0342 44 44
  187.0398 19 19
  188.0487 11 11
  201.0551 10 10
  203.0342 14 14
  203.0712 39 39
  205.0142 30 30
  205.0506 52 52
  215.0347 16 16
  217.0501 18 18
  219.0659 15 15
  221.0808 16 16
  225.0536 11 11
  227.0342 19 19
  227.0700 21 21
  228.0409 11 11
  229.0499 43 43
  230.0557 20 20
  231.0300 21 21
  231.0657 10 10
  241.0507 23 23
  243.0292 56 56
  243.0654 20 20
  244.0356 26 26
  245.0451 92 92
  245.0816 384 384
  246.0496 20 20
  246.0871 59 59
  247.0608 34 34
  253.0489 17 17
  255.0294 79 79
  255.0641 16 16
  256.0357 60 60
  257.0443 51 51
  258.0497 17 17
  259.0605 20 20
  269.0447 36 36
  270.0508 13 13
  271.0612 24 24
  273.0399 81 81
  274.0487 26 26
  275.0546 11 11
  281.0452 57 57
  282.0490 18 18
  283.0238 40 40
  283.0602 14 14
  284.0300 35 35
  285.0396 156 156
  285.0744 12 12
  286.0456 72 72
  287.0546 78 78
  288.0611 28 28
  289.0724 999 999
  290.0757 163 163
  291.0777 17 17
  297.0398 37 37
  297.0756 20 20
  298.0447 18 18
  299.0547 31 31
  307.0593 13 13
  313.0354 13 13
  315.0863 17 17
  326.0399 10 10
  327.0501 23 23
  328.0560 23 23
  329.0663 30 30
  331.0814 10 10
  339.0872 141 141
  340.0924 43 43
  341.0671 20 20
  357.0985 19 19
  363.0853 16 16
  381.0960 45 45
  382.1026 16 16
  389.0645 15 15
  405.0622 13 13
  407.0780 704 704
  408.0825 247 247
  409.0881 34 34
  423.0708 12 12
  425.0876 23 23
  449.0898 15 15
  451.1038 12 12
  471.1084 16 16
  539.0945 16 16
  540.1025 16 16
//