MassBank Record: BS003952



 Epigallocatechin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003952
RECORD_TITLE: Epigallocatechin; LC-ESI-QTOF; MS2; CE:20 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$NAME: Epigallocatechin CH$NAME: (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CH$NAME: (-)-epigallocatechin CH$NAME: (-)-Epigallo catechin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H14O7 CH$EXACT_MASS: 306.07395 CH$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: CAS 970-74-1 CH$LINK: CHEBI 42255 CH$LINK: CHEMSPIDER 65231 CH$LINK: COMPTOX DTXSID40891550 CH$LINK: INCHIKEY XMOCLSLCDHWDHP-IUODEOHRSA-N CH$LINK: KEGG C12136 CH$LINK: LIPIDMAPS LMPK12020004 CH$LINK: PUBCHEM CID:72277
AC$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 20 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 103.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 305.0666 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00p0-0951000000-95142c4b42b35c4bdac9 PK$NUM_PEAK: 126 PK$PEAK: m/z int. rel.int. 109.0295 104 104 110.0351 25 25 111.0455 37 37 121.0285 37 37 123.0080 51 51 123.0460 13 13 124.0160 40 40 125.0246 999 999 126.0299 140 140 133.0273 10 10 135.0442 19 19 137.0246 692 692 138.0303 138 138 139.0398 270 270 140.0446 33 33 149.0236 55 55 149.0589 11 11 150.0320 36 36 151.0396 69 69 152.0452 16 16 153.0177 18 18 159.0441 24 24 161.0239 32 32 161.0594 11 11 162.0320 12 12 163.0400 14 14 164.0109 65 65 165.0191 488 488 166.0246 108 108 167.0349 304 304 168.0392 41 41 171.0438 13 13 173.0243 10 10 173.0588 21 21 174.0307 15 15 175.0389 48 48 176.0444 23 23 177.0188 121 121 177.0556 55 55 178.0254 45 45 179.0344 270 270 180.0401 63 63 181.0499 18 18 185.0596 13 13 187.0395 13 13 188.0447 15 15 189.0541 45 45 190.0607 11 11 191.0351 64 64 191.0704 35 35 192.0419 10 10 192.0760 11 11 193.0500 40 40 199.0392 29 29 201.0565 22 22 203.0332 56 56 203.0687 13 13 204.0416 48 48 205.0490 17 17 207.0661 55 55 208.0719 19 19 213.0556 29 29 214.0619 11 11 215.0345 32 32 215.0695 21 21 216.0432 16 16 217.0506 85 85 218.0564 50 50 219.0298 14 14 219.0656 284 284 220.0705 95 95 221.0450 184 184 222.0495 51 51 227.0344 13 13 228.0410 13 13 229.0487 32 32 230.0571 23 23 231.0662 60 60 232.0727 25 25 233.0440 67 67 233.0795 26 26 234.0528 23 23 234.0893 11 11 235.0608 82 82 236.0644 28 28 237.0758 87 87 238.0826 25 25 239.0320 19 19 241.0501 60 60 242.0205 13 13 242.0564 30 30 243.0285 47 47 243.0650 56 56 244.0339 16 16 244.0704 19 19 245.0090 10 10 245.0440 23 23 246.0500 16 16 247.0259 13 13 256.0374 14 14 257.0456 102 102 258.0507 47 47 259.0237 22 22 259.0607 40 40 260.0301 16 16 260.0659 13 13 261.0417 21 21 261.0769 148 148 262.0819 61 61 263.0567 27 27 264.0577 10 10 267.0296 15 15 269.0428 13 13 274.0481 104 104 275.0551 111 111 276.0611 53 53 277.0674 12 12 285.0399 82 82 286.0469 43 43 287.0549 29 29 288.0573 12 12 303.0508 47 47 304.0555 32 32 305.0666 409 409 306.0714 179 179 307.0743 25 25 //

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