MassBank Record: EQ340308



 5-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ340308
RECORD_TITLE: 5-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-014u-0900000000-83a67ea378caddceca05 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.015 C4H2+ 1 50.0151 -1.83 51.0229 C4H3+ 1 51.0229 -0.72 53.0022 C3HO+ 1 53.0022 1.11 53.0387 C4H5+ 1 53.0386 1.95 55.0178 C3H3O+ 1 55.0178 -0.02 61.0072 C5H+ 1 61.0073 -1.58 62.0151 C5H2+ 1 62.0151 -0.83 63.0229 C5H3+ 1 63.0229 -0.26 64.0181 C4H2N+ 1 64.0182 -0.55 65.0386 C5H5+ 1 65.0386 0.05 66.0464 C5H6+ 1 66.0464 -0.18 72.9839 C3H2Cl+ 1 72.984 -0.19 74.015 C6H2+ 1 74.0151 -1.64 75.0229 C6H3+ 1 75.0229 -0.75 76.0307 C6H4+ 1 76.0308 -0.94 77.0385 C6H5+ 1 77.0386 -1.38 78.0464 C6H6+ 1 78.0464 -0.02 79.0543 C6H7+ 1 79.0542 0.42 81.0335 C5H5O+ 1 81.0335 0.6 82.945 CHCl2+ 1 82.945 -0.26 86.0149 C7H2+ 1 86.0151 -2.69 87.0229 C7H3+ 1 87.0229 -0.42 88.0181 C6H2N+ 1 88.0182 -0.63 88.0309 C7H4+ 1 88.0308 1.35 89.0386 C7H5+ 1 89.0386 -0.07 90.0339 C6H4N+ 1 90.0338 1.05 90.0465 C7H6+ 1 90.0464 0.76 91.0543 C7H7+ 1 91.0542 0.48 95.0492 C6H7O+ 2 95.0491 0.2 96.984 C5H2Cl+ 1 96.984 0.78 98.015 C8H2+ 1 98.0151 -1.14 98.9997 C5H4Cl+ 1 98.9996 0.87 99.0229 C8H3+ 1 99.0229 0.14 100.0181 C7H2N+ 1 100.0182 -1.15 100.0307 C8H4+ 1 100.0308 -0.82 101.0386 C8H5+ 1 101.0386 0.13 102.0464 C8H6+ 1 102.0464 -0.21 103.0544 C8H7+ 1 103.0542 1.29 105.0447 C6H5N2+ 1 105.0447 -0.42 106.945 C3HCl2+ 1 106.945 -0.3 107.0491 C7H7O+ 2 107.0491 -0.29 108.9842 C6H2Cl+ 1 108.984 2.44 113.0386 C9H5+ 1 113.0386 0.03 114.0338 C8H4N+ 1 114.0338 0.04 114.0464 C9H6+ 1 114.0464 0.16 115.0543 C9H7+ 1 115.0542 0.38 116.0495 C8H6N+ 1 116.0495 0.04 116.0621 C9H8+ 1 116.0621 0.24 117.0573 C8H7N+ 1 117.0573 -0.09 118.041 C8H6O+ 1 118.0413 -2.42 119.0491 C8H7O+ 2 119.0491 -0.6 120.0445 C7H6NO+ 1 120.0444 0.66 122.0148 C10H2+ 1 122.0151 -2.88 123.0229 C10H3+ 1 123.0229 -0.46 125.0028 C6H4ClN+ 1 125.0027 1.13 125.0386 C10H5+ 1 125.0386 0.27 126.0338 C9H4N+ 1 126.0338 -0.44 126.0465 C10H6+ 1 126.0464 0.62 127.0417 C9H5N+ 1 127.0417 0.23 127.0542 C10H7+ 1 127.0542 -0.37 128.0495 C9H6N+ 1 128.0495 0.11 128.0621 C10H8+ 1 128.0621 0.06 129.0447 C8H5N2+ 1 129.0447 -0.27 129.0574 C9H7N+ 1 129.0573 0.46 130.04 C7H4N3+ 1 130.04 -0.03 132.0445 C8H6NO+ 1 132.0444 0.91 132.057 C9H8O+ 2 132.057 0.1 132.9606 C5H3Cl2+ 1 132.9606 -0.16 134.0606 C8H8NO+ 1 134.06 3.8 137.0387 C11H5+ 1 137.0386 1.05 138.0465 C11H6+ 1 138.0464 0.5 139.0543 C11H7+ 1 139.0542 0.38 140.0495 C10H6N+ 1 140.0495 0.1 140.0616 C11H8+ 1 140.0621 -2.87 141.0332 C10H5O+ 1 141.0335 -2.21 141.0573 C10H7N+ 1 141.0573 0.14 141.0698 C11H9+ 1 141.0699 -0.33 142.065 C10H8N+ 1 142.0651 -1.17 143.0367 C9H5NO+ 1 143.0366 0.66 143.0492 C10H7O+ 2 143.0491 0.13 144.0442 C9H6NO+ 1 144.0444 -1.25 145.0647 C10H9O+ 2 145.0648 -0.7 146.0599 C9H8NO+ 1 146.06 -0.96 149.0154 C9H6Cl+ 1 149.0153 1.18 149.0387 C12H5+ 1 149.0386 0.83 150.0465 C12H6+ 1 150.0464 0.52 151.0418 C11H5N+ 1 151.0417 0.99 151.0543 C12H7+ 1 151.0542 0.22 152.0497 C11H6N+ 1 152.0495 1.8 152.062 C12H8+ 1 152.0621 -0.34 153.0573 C11H7N+ 1 153.0573 0 154.0403 C9H4N3+ 1 154.04 2.12 154.0652 C11H8N+ 1 154.0651 0.22 155.0493 C11H7O+ 2 155.0491 0.77 155.0604 C10H7N2+ 1 155.0604 -0.03 156.0571 C11H8O+ 2 156.057 0.54 157.052 C10H7NO+ 1 157.0522 -1.31 158.0602 C10H8NO+ 1 158.06 0.88 162.0105 C9H5ClN+ 2 162.0105 -0.08 164.0495 C12H6N+ 1 164.0495 0.27 165.0574 C12H7N+ 1 165.0573 0.78 166.0652 C12H8N+ 1 166.0651 0.33 167.073 C12H9N+ 1 167.073 0.18 168.0444 C11H6NO+ 1 168.0444 -0.12 168.0567 C12H8O+ 2 168.057 -1.82 168.0808 C12H10N+ 1 168.0808 -0.03 169.0528 C11H7NO+ 1 169.0522 3.16 169.0647 C12H9O+ 2 169.0648 -0.42 170.0361 C11H6O2+ 2 170.0362 -0.53 170.0601 C11H8NO+ 1 170.06 0.12 173.0153 C11H6Cl+ 1 173.0153 0.38 175.0417 C13H5N+ 1 175.0417 0.23 176.0496 C13H6N+ 1 176.0495 0.59 177.0448 C12H5N2+ 1 177.0447 0.26 177.0573 C13H7N+ 1 177.0573 0.11 178.0652 C13H8N+ 1 178.0651 0.31 179.0607 C12H7N2+ 1 179.0604 1.59 179.0728 C13H9N+ 1 179.073 -0.79 180.0213 C9H7ClNO+ 2 180.0211 1.51 180.0444 C12H6NO+ 1 180.0444 -0.06 182.0598 C12H8NO+ 1 182.06 -1.32 183.068 C12H9NO+ 1 183.0679 0.63 184.0757 C12H10NO+ 1 184.0757 0.22 185.0596 C12H9O2+ 2 185.0597 -0.57 186.0552 C11H8NO2+ 1 186.055 1.48 192.0442 C13H6NO+ 1 192.0444 -0.89 193.0523 C13H7NO+ 1 193.0522 0.54 194.0601 C13H8NO+ 1 194.06 0.41 195.0679 C13H9NO+ 1 195.0679 0.33 196.0757 C13H10NO+ 1 196.0757 -0.1 198.0916 C13H12NO+ 1 198.0913 1.56 200.0262 C12H7ClN+ 1 200.0262 0.18 201.0341 C12H8ClN+ 1 201.034 0.36 202.0417 C12H9ClN+ 1 202.0418 -0.66 204.0557 C13H6N3+ 1 204.0556 0.42 212.0264 C13H7ClN+ 1 212.0262 1.07 213.0339 C13H8ClN+ 1 213.034 -0.27 229.0289 C13H8ClNO+ 1 229.0289 0.03 230.0369 C13H9ClNO+ 1 230.0367 0.88 PK$NUM_PEAK: 139 PK$PEAK: m/z int. rel.int. 50.015 282789 7 51.0229 154214.3 3 53.0022 104896.8 2 53.0387 228007.2 5 55.0178 102814.8 2 61.0072 144500.6 3 62.0151 510407.8 12 63.0229 2080670.4 51 64.0181 137418.7 3 65.0386 1109118.2 27 66.0464 166258.3 4 72.9839 1473423.9 36 74.015 234630.5 5 75.0229 612705.5 15 76.0307 51742.9 1 77.0385 334584.8 8 78.0464 104899.7 2 79.0543 40536.6 1 81.0335 252822.5 6 82.945 514710.8 12 86.0149 121667.8 3 87.0229 638328.7 15 88.0181 256323.8 6 88.0309 255587.9 6 89.0386 3408721.8 84 90.0339 518427.5 12 90.0465 474639.1 11 91.0543 499170.8 12 95.0492 748670.5 18 96.984 245312.8 6 98.015 117420.6 2 98.9997 127912.3 3 99.0229 435137.1 10 100.0181 208909 5 100.0307 49733.8 1 101.0386 116025.1 2 102.0464 420018.8 10 103.0544 61576.6 1 105.0447 414069.9 10 106.945 172128.2 4 107.0491 49594.9 1 108.9842 43366.4 1 113.0386 6966413 172 114.0338 769955.1 19 114.0464 1165499 28 115.0543 6944657.5 172 116.0495 1411528.8 34 116.0621 200540.9 4 117.0573 307626.8 7 118.041 211931.3 5 119.0491 107856.4 2 120.0445 354749.6 8 122.0148 41400.3 1 123.0229 464169.4 11 125.0028 283339.7 7 125.0386 530535.3 13 126.0338 103192 2 126.0465 706855.3 17 127.0417 409886.5 10 127.0542 225302.1 5 128.0495 1348084.2 33 128.0621 273258.2 6 129.0447 376996.1 9 129.0574 52295.6 1 130.04 46455.6 1 132.0445 115896.7 2 132.057 484487 12 132.9606 319919.8 7 134.0606 46897.3 1 137.0387 670874.7 16 138.0465 2039910.4 50 139.0543 40314528 999 140.0495 31665330 784 140.0616 3726334.2 92 141.0332 47938.3 1 141.0573 903248.2 22 141.0698 307642 7 142.065 140618.8 3 143.0367 43167.5 1 143.0492 114561.2 2 144.0442 237373.2 5 145.0647 193152.7 4 146.0599 420356.4 10 149.0154 142431.2 3 149.0387 1413343.5 35 150.0465 1935354.5 47 151.0418 328139.2 8 151.0543 275456.5 6 152.0497 215311.5 5 152.062 316110.8 7 153.0573 172848.4 4 154.0403 138389.2 3 154.0652 917253.9 22 155.0493 131480.3 3 155.0604 420726.2 10 156.0571 438164.6 10 157.052 212274.5 5 158.0602 50955.6 1 162.0105 131155.2 3 164.0495 11510245 285 165.0574 4092189.2 101 166.0652 35182752 871 167.073 31286820 775 168.0444 819993.1 20 168.0567 401263.2 9 168.0808 347848.8 8 169.0528 277112.9 6 169.0647 1068366.4 26 170.0361 156971.6 3 170.0601 301640.8 7 173.0153 41535.6 1 175.0417 1618999.6 40 176.0496 391288.4 9 177.0448 228426.3 5 177.0573 4203502 104 178.0652 1075543 26 179.0607 286921.5 7 179.0728 411050.6 10 180.0213 47602.2 1 180.0444 211842.3 5 182.0598 126867.1 3 183.068 635649.8 15 184.0757 286446.4 7 185.0596 425639.9 10 186.0552 52393.8 1 192.0442 110295.3 2 193.0523 5713275 141 194.0601 3219404.8 79 195.0679 5745679.5 142 196.0757 225973.8 5 198.0916 53109.5 1 200.0262 177741 4 201.0341 2329870.5 57 202.0417 469285.1 11 204.0557 1032833.1 25 212.0264 267479.5 6 213.0339 60788.7 1 229.0289 175555.3 4 230.0369 547184.9 13 //