ACCESSION: MSBNK-Eawag-EQ339709
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3397
CH$NAME: 4`-Hydroxy Diclofenac
CH$NAME: 4`-hydroxydiclofenac
CH$NAME: 2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11Cl2NO3
CH$EXACT_MASS: 311.01160
CH$SMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl
CH$IUPAC: InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)
CH$LINK: CAS
64118-84-9
CH$LINK: CHEBI
59613
CH$LINK: PUBCHEM
CID:116545
CH$LINK: INCHIKEY
KGVXVPRLBMWZLG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
104192
CH$LINK: COMPTOX
DTXSID40214326
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 10.0 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$SPLASH: splash10-00ku-2900000000-1fba80e85d14e8642f62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.32
52.0182 C3H2N+ 1 52.0182 -0.3
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 -0.12
60.984 C2H2Cl+ 1 60.984 -0.07
61.0072 C5H+ 1 61.0073 -0.6
61.9791 CHClN+ 1 61.9792 -1.66
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 -0.26
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.63
72.9839 C3H2Cl+ 1 72.984 -0.74
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.89
76.0181 C5H2N+ 1 76.0182 -1.52
76.0306 C6H4+ 1 76.0308 -1.6
77.0385 C6H5+ 1 77.0386 -1.12
78.0339 C5H4N+ 1 78.0338 0.31
78.0463 C6H6+ 1 78.0464 -0.79
81.0335 C5H5O+ 1 81.0335 -0.26
84.9839 C4H2Cl+ 1 84.984 -0.4
86.015 C7H2+ 1 86.0151 -0.83
86.9996 C4H4Cl+ 1 86.9996 0.18
87.0229 C7H3+ 1 87.0229 -0.07
88.0182 C6H2N+ 1 88.0182 -0.29
88.0307 C7H4+ 1 88.0308 -0.59
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 0.05
90.0464 C7H6+ 1 90.0464 0.43
91.0542 C7H7+ 1 91.0542 -0.18
95.0491 C6H7O+ 1 95.0491 -0.12
98.0151 C8H2+ 1 98.0151 -0.32
99.0229 C8H3+ 1 99.0229 -0.37
101.0386 C8H5+ 1 101.0386 0.03
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 0.13
104.0496 C7H6N+ 1 104.0495 0.81
105.0447 C6H5N2+ 1 105.0447 0.05
113.0386 C9H5+ 1 113.0386 -0.24
114.0338 C8H4N+ 1 114.0338 0.04
114.0464 C9H6+ 1 114.0464 -0.45
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.22
117.0572 C8H7N+ 1 117.0573 -1.2
118.0412 C8H6O+ 1 118.0413 -1.32
119.0491 C8H7O+ 2 119.0491 -0.01
123.0228 C10H3+ 1 123.0229 -0.7
125.0385 C10H5+ 1 125.0386 -0.37
126.0464 C10H6+ 1 126.0464 -0.01
127.0417 C9H5N+ 1 127.0417 0.55
127.054 C10H7+ 1 127.0542 -1.55
128.0494 C9H6N+ 1 128.0495 -0.28
129.0447 C8H5N2+ 1 129.0447 -0.5
132.0443 C8H6NO+ 1 132.0444 -0.91
132.0571 C9H8O+ 2 132.057 1.01
134.0601 C8H8NO+ 1 134.06 0.3
137.0386 C11H5+ 1 137.0386 0.39
138.0464 C11H6+ 1 138.0464 0.13
139.0542 C11H7+ 1 139.0542 -0.05
140.0494 C10H6N+ 1 140.0495 -0.33
141.0572 C10H7N+ 1 141.0573 -0.5
141.0698 C11H9+ 1 141.0699 -0.61
142.0412 C10H6O+ 2 142.0413 -0.75
143.0492 C10H7O+ 2 143.0491 0.55
145.0647 C10H9O+ 2 145.0648 -0.35
146.0598 C9H8NO+ 1 146.06 -1.78
149.0385 C12H5+ 1 149.0386 -0.65
150.0464 C12H6+ 1 150.0464 0.19
151.0417 C11H5N+ 1 151.0417 0.26
151.0541 C12H7+ 1 151.0542 -1.1
152.0494 C11H6N+ 1 152.0495 -0.3
152.0619 C12H8+ 1 152.0621 -1.26
153.0572 C11H7N+ 1 153.0573 -0.53
154.0651 C11H8N+ 1 154.0651 0.16
155.0603 C10H7N2+ 1 155.0604 -0.35
156.0571 C11H8O+ 2 156.057 0.54
158.06 C10H8NO+ 1 158.06 -0.19
164.0494 C12H6N+ 1 164.0495 -0.34
165.0573 C12H7N+ 1 165.0573 0.24
166.0651 C12H8N+ 1 166.0651 -0.03
167.0729 C12H9N+ 1 167.073 -0.18
169.0526 C11H7NO+ 1 169.0522 2.28
169.0647 C12H9O+ 2 169.0648 -0.42
170.036 C11H6O2+ 2 170.0362 -1.06
170.0601 C11H8NO+ 1 170.06 0.12
175.0414 C13H5N+ 1 175.0417 -1.55
176.0495 C13H6N+ 1 176.0495 0.14
177.0573 C13H7N+ 1 177.0573 -0.17
178.0652 C13H8N+ 1 178.0651 0.36
179.0605 C12H7N2+ 1 179.0604 0.76
183.0682 C12H9NO+ 1 183.0679 2.05
184.0753 C12H10NO+ 1 184.0757 -1.85
185.0597 C12H9O2+ 2 185.0597 -0.3
194.0604 C13H8NO+ 1 194.06 1.65
195.0678 C13H9NO+ 1 195.0679 -0.18
204.0555 C13H6N3+ 1 204.0556 -0.56
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
50.0151 712080.1 27
51.0229 395239.5 15
52.0182 185409.1 7
53.0022 206725.9 8
53.0386 221059.3 8
60.984 245187.6 9
61.0072 279283.2 10
61.9791 40002.8 1
62.0151 712527.6 27
63.0229 4802673.5 187
65.0386 2108209.5 82
66.0464 75655 2
72.9839 227042 8
74.015 512004 19
75.0229 970316.9 37
76.0181 257642 10
76.0306 243273.3 9
77.0385 390532.9 15
78.0339 145327.5 5
78.0463 118316.2 4
81.0335 95672.5 3
84.9839 498684.8 19
86.015 338568.2 13
86.9996 93359.1 3
87.0229 1857788.4 72
88.0182 539051.5 21
88.0307 534500.7 20
89.0386 8253077.5 321
90.0338 459161.1 17
90.0464 455410.2 17
91.0542 511013.7 19
95.0491 756619.3 29
98.0151 332058.8 12
99.0229 511404.9 19
101.0386 118479.1 4
102.0464 468820.3 18
103.0542 40809.6 1
104.0496 91338.4 3
105.0447 407953.7 15
113.0386 11055842 431
114.0338 1541272.9 60
114.0464 688245.4 26
115.0542 6082700 237
116.0494 1859748 72
117.0572 334320.6 13
118.0412 132067.7 5
119.0491 153254.2 5
123.0228 370949.8 14
125.0385 193993.7 7
126.0464 1024530.9 39
127.0417 206731.1 8
127.054 164960 6
128.0494 827287.2 32
129.0447 415501.2 16
132.0443 239890.3 9
132.0571 302217.3 11
134.0601 105843.8 4
137.0386 906912.5 35
138.0464 1055215.2 41
139.0542 25622338 999
140.0494 21014586 819
141.0572 186902.5 7
141.0698 108046.9 4
142.0412 97054.9 3
143.0492 42725.5 1
145.0647 125625 4
146.0598 143864.2 5
149.0385 239668.8 9
150.0464 1008879.2 39
151.0417 216624 8
151.0541 33688.1 1
152.0494 97090.1 3
152.0619 25756.8 1
153.0572 38408.5 1
154.0651 109138.2 4
155.0603 178842.9 6
156.0571 119850.2 4
158.06 92425.8 3
164.0494 2323449.8 90
165.0573 1080512 42
166.0651 12787795 498
167.0729 4567405.5 178
169.0526 29754.5 1
169.0647 191042.8 7
170.036 117438.2 4
170.0601 73876.9 2
175.0414 301794.4 11
176.0495 77774.7 3
177.0573 526344.1 20
178.0652 155301.3 6
179.0605 41728.8 1
183.0682 36209.9 1
184.0753 125150.7 4
185.0597 40072 1
194.0604 178803 6
195.0678 97526.6 3
204.0555 81976.2 3
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