MassBank Record: BS003942



 Procyanidin B2; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003942
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2014.08.20)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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 //

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