MassBank Record: BS003903



 Gallocatechin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003903
RECORD_TITLE: Gallocatechin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.08.19)
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$NAME: Gallocatechin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H14O7 CH$EXACT_MASS: 306.0740 CH$SMILES: C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O CH$IUPAC: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1 CH$LINK: INCHIKEY XMOCLSLCDHWDHP-DOMZBBRYSA-N CH$LINK: CAS 3371-27-5 CH$LINK: COMPTOX DTXSID10432358
AC$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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8507-1505.14 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 67.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 305.066 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00n0-0910000000-06ff48cb1edb79736ede PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 109.0295 265 265 110.0340 28 28 111.0455 64 64 112.0490 11 11 121.0295 61 61 122.0356 12 12 123.0092 94 94 123.0448 16 16 124.0167 101 101 125.0249 999 999 126.0291 96 96 131.0505 10 10 133.0292 12 12 133.0655 14 14 135.0454 27 27 137.0248 694 694 138.0301 135 135 139.0400 289 289 140.0445 36 36 143.0499 11 11 145.0298 11 11 145.0657 10 10 147.0449 29 29 149.0242 49 49 149.0605 29 29 150.0304 21 21 151.0398 56 56 153.0188 19 19 159.0454 25 25 160.0548 12 12 161.0239 34 34 161.0594 12 12 162.0324 25 25 163.0414 18 18 164.0116 97 97 165.0191 214 214 165.0534 11 11 166.0259 51 51 167.0348 247 247 168.0388 35 35 171.0461 11 11 173.0244 15 15 173.0602 27 27 174.0305 16 16 175.0396 61 61 175.0724 12 12 176.0451 38 38 177.0193 49 49 177.0556 52 52 178.0266 28 28 179.0348 62 62 181.0519 10 10 187.0396 20 20 189.0549 34 34 191.0339 26 26 191.0710 23 23 192.0402 11 11 193.0505 26 26 199.0393 16 16 201.0561 28 28 203.0346 42 42 204.0412 30 30 205.0487 20 20 207.0648 14 14 213.0558 13 13 215.0348 15 15 215.0705 10 10 217.0510 31 31 218.0553 18 18 219.0660 102 102 220.0705 24 24 221.0446 41 41 227.0367 12 12 229.0499 24 24 230.0576 10 10 231.0641 12 12 233.0456 11 11 235.0614 11 11 237.0778 43 43 238.0815 10 10 242.0186 12 12 243.0285 13 13 243.0656 16 16 245.0454 13 13 257.0442 17 17 274.0504 18 18 //

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