MassBank Record: BS003920



 2,3-Trans-3,4-trans-Leucocyanidin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003920
RECORD_TITLE: 2,3-Trans-3,4-trans-Leucocyanidin; LC-ESI-QTOF; MS; CE:10 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$NAME: 2,3-Trans-3,4-trans-Leucocyanidin CH$NAME: Trans,trans-Leucocyanidin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H14O7 CH$EXACT_MASS: 306.0740 CH$SMILES: C1(=C(C(=C(C(=C1C2(C(C(C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])(O[H])[H])(O[H])[H])[H])[H])O[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H CH$LINK: INCHIKEY SBZWTSHAFILOTE-UHFFFAOYSA-N CH$LINK: CAS 480-17-1
AC$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: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 115.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0ufr-0696101000-edfdbd9489a088bbb600 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 116.9281 21 21 123.0436 19 19 125.0241 417 417 126.0295 108 108 137.0243 93 93 149.0237 13 13 151.0031 162 162 151.0397 58 58 152.0091 40 40 153.0190 788 788 154.0248 228 228 155.0282 20 20 163.0029 23 23 165.0188 90 90 166.0240 13 13 177.0190 87 87 178.9982 14 14 181.0141 6 6 217.0497 65 65 221.0069 6 6 231.0661 22 22 236.9708 35 35 241.0496 117 117 242.0552 28 28 243.0282 37 37 245.0444 124 124 246.0497 28 28 257.0446 272 272 258.0497 91 91 259.0597 114 114 260.0651 28 28 275.0555 669 669 276.0604 261 261 277.0654 51 51 285.0396 762 762 286.0446 273 273 287.0505 77 77 301.0346 79 79 302.0410 6 6 303.0503 999 999 304.0553 371 371 305.0646 243 243 306.0710 71 71 309.0369 61 61 319.0447 44 44 325.0328 7 7 327.0462 65 65 357.9770 46 46 371.0071 88 88 372.0096 12 12 387.0022 41 41 388.0021 7 7 389.0160 8 8 404.9892 7 7 447.9724 48 48 449.9874 152 152 450.9933 72 72 481.0730 47 47 482.0771 7 7 499.9676 20 20 607.1111 66 66 608.1119 53 53 609.1207 101 101 610.1265 63 63 611.1378 96 96 612.1434 61 61 //