MassBank Record: EQ340309



 5-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ340309
RECORD_TITLE: 5-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3403

CH$NAME: 5-Hydroxy Diclofenac CH$NAME: 5-hydroxydiclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)-5-hydroxyphenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H11Cl2NO3 CH$EXACT_MASS: 311.01160 CH$SMILES: C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) CH$LINK: CAS 69002-84-2 CH$LINK: CHEBI 59612 CH$LINK: PUBCHEM 3052566 CH$LINK: INCHIKEY VNQURRWYKFZKJZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2314362
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.0187 MS$FOCUSED_ION: PRECURSOR_M/Z 312.0189 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-029l-2900000000-e58777fd4513b28b8a0b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.03 51.0229 C4H3+ 1 51.0229 0.07 52.0181 C3H2N+ 1 52.0182 -0.49 53.0022 C3HO+ 1 53.0022 -0.21 53.0386 C4H5+ 1 53.0386 0.82 55.0178 C3H3O+ 1 55.0178 -0.2 61.0073 C5H+ 1 61.0073 -0.11 62.0151 C5H2+ 1 62.0151 -0.35 63.0229 C5H3+ 1 63.0229 0.21 64.0181 C4H2N+ 1 64.0182 -0.55 65.0386 C5H5+ 1 65.0386 0.21 66.0464 C5H6+ 1 66.0464 -0.63 72.9839 C3H2Cl+ 1 72.984 -0.19 74.0151 C6H2+ 1 74.0151 -0.43 75.0229 C6H3+ 1 75.0229 -0.49 76.0307 C6H4+ 1 76.0308 -0.41 77.0022 C5HO+ 1 77.0022 -0.27 77.0386 C6H5+ 1 77.0386 -0.35 78.0464 C6H6+ 1 78.0464 -0.41 79.0543 C6H7+ 1 79.0542 0.93 81.0335 C5H5O+ 1 81.0335 -0.39 82.945 CHCl2+ 1 82.945 -0.26 86.0151 C7H2+ 1 86.0151 -0.37 87.023 C7H3+ 1 87.0229 0.38 88.0182 C6H2N+ 1 88.0182 0.39 88.0307 C7H4+ 1 88.0308 -0.02 89.0386 C7H5+ 1 89.0386 0.04 90.0339 C6H4N+ 1 90.0338 0.49 90.0465 C7H6+ 1 90.0464 0.76 91.0543 C7H7+ 1 91.0542 0.48 94.0413 C6H6O+ 2 94.0413 0.25 95.0492 C6H7O+ 2 95.0491 0.41 96.9841 C5H2Cl+ 1 96.984 1.3 98.0151 C8H2+ 1 98.0151 0.39 99.0229 C8H3+ 1 99.0229 0.14 100.0182 C7H2N+ 1 100.0182 -0.15 100.0307 C8H4+ 1 100.0308 -0.22 101.0386 C8H5+ 1 101.0386 0.53 102.0464 C8H6+ 1 102.0464 0.18 104.0493 C7H6N+ 1 104.0495 -1.5 105.0448 C6H5N2+ 1 105.0447 0.53 106.945 C3HCl2+ 1 106.945 0.17 108.9842 C6H2Cl+ 1 108.984 2.44 112.0182 C8H2N+ 1 112.0182 0.31 112.0308 C9H4+ 1 112.0308 0.34 113.0386 C9H5+ 1 113.0386 0.12 114.0339 C8H4N+ 1 114.0338 0.65 114.0464 C9H6+ 1 114.0464 0.16 115.0543 C9H7+ 1 115.0542 0.38 116.0495 C8H6N+ 1 116.0495 0.12 117.0572 C8H7N+ 1 117.0573 -0.77 118.0412 C8H6O+ 2 118.0413 -0.82 119.0492 C8H7O+ 2 119.0491 0.66 120.0443 C7H6NO+ 1 120.0444 -1.17 122.0151 C10H2+ 1 122.0151 -0.09 123.0229 C10H3+ 1 123.0229 -0.3 124.0183 C9H2N+ 1 124.0182 1.17 125.0027 C6H4ClN+ 2 125.0027 0.33 125.0386 C10H5+ 1 125.0386 -0.13 126.0337 C9H4N+ 1 126.0338 -0.76 126.0465 C10H6+ 1 126.0464 0.54 127.0417 C9H5N+ 1 127.0417 0.31 127.0541 C10H7+ 1 127.0542 -0.84 128.0494 C9H6N+ 1 128.0495 -0.28 128.0621 C10H8+ 1 128.0621 0.06 129.0447 C8H5N2+ 1 129.0447 0.12 129.0573 C9H7N+ 1 129.0573 -0.39 130.04 C7H4N3+ 1 130.04 0.05 131.0494 C9H7O+ 2 131.0491 1.82 132.0445 C8H6NO+ 1 132.0444 1.06 132.057 C9H8O+ 2 132.057 0.33 132.9606 C5H3Cl2+ 1 132.9606 -0.09 134.0601 C8H8NO+ 1 134.06 0.3 137.0387 C11H5+ 1 137.0386 0.68 138.0464 C11H6+ 1 138.0464 0.35 139.0543 C11H7+ 1 139.0542 0.31 140.0495 C10H6N+ 1 140.0495 0.03 141.0334 C10H5O+ 2 141.0335 -1 141.0574 C10H7N+ 1 141.0573 0.35 141.0698 C11H9+ 1 141.0699 -0.61 143.0364 C9H5NO+ 1 143.0366 -1.15 143.0491 C10H7O+ 2 143.0491 -0.01 144.0444 C9H6NO+ 1 144.0444 0.14 145.0649 C10H9O+ 2 145.0648 0.68 146.0598 C9H8NO+ 1 146.06 -1.65 149.0386 C12H5+ 1 149.0386 -0.11 150.0465 C12H6+ 1 150.0464 0.39 151.0417 C11H5N+ 1 151.0417 0.46 151.0541 C12H7+ 1 151.0542 -0.57 152.0495 C11H6N+ 1 152.0495 0.09 152.0618 C12H8+ 1 152.0621 -1.66 153.0574 C11H7N+ 1 153.0573 0.78 154.0403 C9H4N3+ 1 154.04 2.31 154.0653 C11H8N+ 1 154.0651 1 155.0605 C10H7N2+ 1 155.0604 0.74 156.057 C11H8O+ 2 156.057 0.41 157.0522 C10H7NO+ 1 157.0522 -0.35 158.0602 C10H8NO+ 1 158.06 0.95 162.0108 C9H5ClN+ 1 162.0105 2.08 164.0495 C12H6N+ 1 164.0495 0.21 165.0574 C12H7N+ 1 165.0573 0.6 166.0652 C12H8N+ 1 166.0651 0.33 167.073 C12H9N+ 1 167.073 0.18 168.0443 C11H6NO+ 1 168.0444 -0.54 168.057 C12H8O+ 2 168.057 -0.04 169.0529 C11H7NO+ 1 169.0522 3.99 169.0648 C12H9O+ 2 169.0648 0.17 170.0362 C11H6O2+ 2 170.0362 -0.36 170.0602 C11H8NO+ 1 170.06 0.76 173.015 C11H6Cl+ 1 173.0153 -1.24 175.0417 C13H5N+ 1 175.0417 0.45 176.0495 C13H6N+ 1 176.0495 -0.09 177.0445 C12H5N2+ 1 177.0447 -1.27 177.0573 C13H7N+ 1 177.0573 0 178.0652 C13H8N+ 1 178.0651 0.53 179.0606 C12H7N2+ 1 179.0604 1.43 183.0679 C12H9NO+ 1 183.0679 0.13 184.0754 C12H10NO+ 1 184.0757 -1.79 185.0597 C12H9O2+ 2 185.0597 -0.14 193.0523 C13H7NO+ 1 193.0522 0.23 194.0602 C13H8NO+ 1 194.06 1.03 195.0681 C13H9NO+ 1 195.0679 1.15 198.0913 C13H12NO+ 1 198.0913 -0.05 200.0261 C12H7ClN+ 1 200.0262 -0.27 201.034 C12H8ClN+ 1 201.034 0.16 204.0556 C13H6N3+ 1 204.0556 -0.31 PK$NUM_PEAK: 127 PK$PEAK: m/z int. rel.int. 50.0151 535046.1 14 51.0229 362329.5 9 52.0181 52506.7 1 53.0022 281638.7 7 53.0386 328142.4 8 55.0178 151651.2 4 61.0073 524621.2 13 62.0151 1456747 38 63.0229 7519384.5 199 64.0181 408060.3 10 65.0386 3081817.8 81 66.0464 207964.8 5 72.9839 1669626.4 44 74.0151 1150417.8 30 75.0229 2304062 61 76.0307 500862.3 13 77.0022 112446.8 2 77.0386 659349.9 17 78.0464 214819.1 5 79.0543 58470.7 1 81.0335 235681 6 82.945 643161 17 86.0151 668966.3 17 87.023 3227997.8 85 88.0182 1005356.5 26 88.0307 1265035.9 33 89.0386 9656419 256 90.0339 721619.4 19 90.0465 811219.4 21 91.0543 740624.1 19 94.0413 52778.8 1 95.0492 1197849.5 31 96.9841 235483.4 6 98.0151 750019.4 19 99.0229 1573980.4 41 100.0182 563584.5 14 100.0307 319294 8 101.0386 335638.9 8 102.0464 844232.5 22 104.0493 50416.5 1 105.0448 626163.9 16 106.945 252946.2 6 108.9842 60553.5 1 112.0182 124885.6 3 112.0308 212428.9 5 113.0386 15036476 398 114.0339 2382211.2 63 114.0464 1457801.8 38 115.0543 7694169.5 204 116.0495 1543389 40 117.0572 398957.7 10 118.0412 242698.9 6 119.0492 259478.7 6 120.0443 189906.2 5 122.0151 289533 7 123.0229 1090019.4 28 124.0183 226033.9 5 125.0027 59343.7 1 125.0386 484710.9 12 126.0337 111399.4 2 126.0465 1172995.5 31 127.0417 698075 18 127.0541 333557.8 8 128.0494 1218251 32 128.0621 169248.8 4 129.0447 735244.8 19 129.0573 93715.4 2 130.04 121195.2 3 131.0494 46523.3 1 132.0445 215760.4 5 132.057 641673.4 17 132.9606 62367.5 1 134.0601 47160.7 1 137.0387 3327486 88 138.0341 529116 14 138.0464 2824239.2 74 139.0543 37651296 999 140.0495 27878262 739 141.0334 45172.1 1 141.0574 419511.1 11 141.0698 120705 3 143.0364 38343.5 1 143.0491 121379.8 3 144.0444 120693.6 3 145.0649 179690.4 4 146.0598 244414.9 6 149.0386 794249.8 21 150.0465 3268212.8 86 151.0417 485847.7 12 151.0541 135185.1 3 152.0495 171054.5 4 152.0618 186759.4 4 153.0574 132163 3 154.0403 47514.8 1 154.0653 239349.8 6 155.0605 357205.3 9 156.057 446146.7 11 157.0522 376868 9 158.0602 100925.7 2 162.0108 51009.6 1 164.0495 15501628 411 165.0574 2646445.8 70 166.0652 17067306 452 167.073 5187254.5 137 168.0443 257719.3 6 168.057 104701 2 169.0529 78702 2 169.0648 679129.8 18 170.0362 364441.2 9 170.0602 125305.7 3 173.015 58401.9 1 175.0417 1610548.1 42 176.0495 286128.5 7 177.0445 110267.3 2 177.0573 1720972.4 45 178.0652 388342.8 10 179.0606 217410.4 5 183.0679 232146.9 6 184.0754 174497.2 4 185.0597 175652.8 4 193.0523 925246.7 24 194.0602 705894 18 195.0681 279168.7 7 198.0913 42091.9 1 200.0261 63958.2 1 201.034 331783.8 8 204.0556 288032.3 7 //