MassBank Record: BS003902



 Gallocatechin; 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: BS003902
RECORD_TITLE: Gallocatechin; LC-ESI-QTOF; MS2; CE:40 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 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 AC$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$FOCUSED_ION: PRECURSOR_M/Z 305.06 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-002r-0900000000-c1cd10a5867d444bd1d3 PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 107.0506 24 24 108.0224 24 24 109.0298 660 660 110.0347 84 84 111.0456 72 72 115.0544 14 14 117.0346 24 24 119.0504 35 35 120.0236 12 12 121.0298 165 165 121.0654 27 27 122.0355 28 28 123.0082 199 199 123.0458 29 29 124.0166 243 243 125.0247 999 999 126.0285 95 95 130.0435 17 17 131.0505 31 31 132.0551 11 11 133.0293 42 42 133.0665 25 25 134.0372 11 11 135.0074 12 12 135.0456 32 32 137.0247 874 874 137.0619 10 10 138.0314 234 234 139.0401 480 480 139.0604 10 10 140.0465 45 45 143.0497 21 21 145.0293 50 50 145.0653 20 20 146.0386 22 22 147.0443 45 45 148.0534 15 15 149.0245 73 73 149.0602 36 36 150.0313 37 37 151.0397 91 91 152.0427 19 19 153.0190 39 39 155.0341 15 15 157.0648 19 19 158.0371 23 23 159.0443 59 59 160.0509 18 18 161.0245 97 97 161.0608 20 20 162.0310 24 24 163.0402 27 27 163.0773 14 14 164.0109 114 114 164.0475 23 23 165.0192 136 136 165.0539 18 18 166.0267 55 55 167.0354 156 156 168.0389 20 20 170.0306 11 11 171.0469 13 13 172.0512 23 23 173.0246 22 22 173.0604 34 34 174.0341 22 22 175.0407 86 86 176.0452 36 36 177.0181 46 46 177.0554 44 44 178.0250 29 29 179.0354 16 16 186.0316 14 14 187.0393 40 40 188.0452 20 20 189.0219 15 15 189.0538 30 30 190.0584 13 13 191.0336 35 35 191.0677 19 19 193.0506 20 20 199.0409 23 23 201.0558 19 19 202.0597 12 12 203.0350 25 25 204.0417 21 21 211.0395 14 14 212.0464 10 10 215.0351 17 17 217.0509 19 19 219.0669 44 44 227.0375 11 11 229.0515 14 14 231.0307 10 10 237.0762 13 13 242.0170 11 11 //

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