ACCESSION: MSBNK-Eawag-EQ339708
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 10.0 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$SPLASH: splash10-014r-0900000000-e1567d66af55e61a2021
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0228 C4H3+ 1 51.0229 -1.89
52.0181 C3H2N+ 1 52.0182 -0.49
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.06
60.984 C2H2Cl+ 1 60.984 -0.07
61.0073 C5H+ 1 61.0073 0.06
62.0149 C5H2+ 1 62.0151 -2.77
63.0229 C5H3+ 1 63.0229 -1.06
65.0386 C5H5+ 1 65.0386 -0.41
72.9839 C3H2Cl+ 1 72.984 -0.61
74.015 C6H2+ 1 74.0151 -1.24
75.0228 C6H3+ 1 75.0229 -1.55
76.0181 C5H2N+ 1 76.0182 -1.26
76.0307 C6H4+ 1 76.0308 -0.41
77.0258 C5H3N+ 1 77.026 -2.08
77.0385 C6H5+ 1 77.0386 -1.25
78.0338 C5H4N+ 1 78.0338 -0.33
78.0463 C6H6+ 1 78.0464 -0.92
79.0542 C6H7+ 1 79.0542 -0.46
84.9839 C4H2Cl+ 1 84.984 -0.05
86.0148 C7H2+ 1 86.0151 -3.04
86.9996 C4H4Cl+ 1 86.9996 0.3
87.0228 C7H3+ 1 87.0229 -1.22
88.0182 C6H2N+ 1 88.0182 0.05
88.0306 C7H4+ 1 88.0308 -1.95
89.0385 C7H5+ 1 89.0386 -0.41
90.0339 C6H4N+ 1 90.0338 0.72
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.07
95.0491 C6H7O+ 1 95.0491 -0.43
98.0151 C8H2+ 1 98.0151 -0.22
99.0231 C8H3+ 1 99.0229 1.35
101.0387 C8H5+ 1 101.0386 0.83
102.0464 C8H6+ 1 102.0464 0.08
104.0494 C7H6N+ 1 104.0495 -1.11
105.0445 C6H5N2+ 1 105.0447 -1.85
113.0385 C9H5+ 1 113.0386 -0.32
114.0107 C5H5ClN+ 1 114.0105 1.64
114.0339 C8H4N+ 1 114.0338 0.65
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 -0.43
118.0411 C8H6O+ 1 118.0413 -1.75
120.9603 C4H3Cl2+ 1 120.9606 -3.07
123.0229 C10H3+ 1 123.0229 -0.3
125.0385 C10H5+ 1 125.0386 -0.85
126.0464 C10H6+ 1 126.0464 0.15
127.0414 C9H5N+ 1 127.0417 -1.89
127.0541 C10H7+ 1 127.0542 -0.84
128.0494 C9H6N+ 1 128.0495 -0.43
129.0447 C8H5N2+ 1 129.0447 -0.5
129.0574 C9H7N+ 1 129.0573 0.85
132.0444 C8H6NO+ 1 132.0444 0
132.0569 C9H8O+ 2 132.057 -0.27
134.0601 C8H8NO+ 1 134.06 0.52
137.0387 C11H5+ 1 137.0386 0.68
138.0463 C11H6+ 1 138.0464 -0.37
139.0542 C11H7+ 1 139.0542 -0.12
140.0494 C10H6N+ 1 140.0495 -0.4
141.0573 C10H7N+ 1 141.0573 0.14
141.0697 C11H9+ 1 141.0699 -1.04
142.065 C10H8N+ 1 142.0651 -1.24
145.0647 C10H9O+ 2 145.0648 -0.7
146.0597 C9H8NO+ 1 146.06 -2.12
148.9554 C5H3Cl2O+ 1 148.9555 -0.78
149.0385 C12H5+ 1 149.0386 -0.51
150.0464 C12H6+ 1 150.0464 0.32
151.0417 C11H5N+ 1 151.0417 0.53
151.0543 C12H7+ 1 151.0542 0.75
152.0495 C11H6N+ 1 152.0495 -0.1
152.0619 C12H8+ 1 152.0621 -0.87
153.0571 C11H7N+ 1 153.0573 -1.18
154.0652 C11H8N+ 1 154.0651 0.81
155.0605 C10H7N2+ 1 155.0604 0.94
156.0568 C11H8O+ 2 156.057 -1.26
158.0599 C10H8NO+ 1 158.06 -0.7
164.0494 C12H6N+ 1 164.0495 -0.34
165.0574 C12H7N+ 1 165.0573 0.42
166.0651 C12H8N+ 1 166.0651 -0.09
167.0729 C12H9N+ 1 167.073 -0.24
168.0805 C12H10N+ 1 168.0808 -1.34
169.0521 C11H7NO+ 1 169.0522 -0.86
169.0647 C12H9O+ 2 169.0648 -0.6
170.0361 C11H6O2+ 2 170.0362 -0.53
170.0603 C11H8NO+ 1 170.06 1.82
175.0414 C13H5N+ 1 175.0417 -1.43
176.0497 C13H6N+ 1 176.0495 1.56
177.0572 C13H7N+ 1 177.0573 -0.51
178.0652 C13H8N+ 1 178.0651 0.7
179.0604 C12H7N2+ 1 179.0604 0.09
179.0726 C13H9N+ 1 179.073 -1.74
180.0442 C12H6NO+ 1 180.0444 -1.22
181.0519 C12H7NO+ 1 181.0522 -1.96
182.0596 C12H8NO+ 1 182.06 -2.42
183.0682 C12H9NO+ 1 183.0679 1.56
184.0755 C12H10NO+ 1 184.0757 -0.93
185.0598 C12H9O2+ 2 185.0597 0.67
193.052 C13H7NO+ 1 193.0522 -1.01
194.0601 C13H8NO+ 1 194.06 0.26
195.0678 C13H9NO+ 1 195.0679 -0.28
196.0755 C13H10NO+ 1 196.0757 -0.72
198.0916 C13H12NO+ 1 198.0913 1.11
200.0262 C12H7ClN+ 1 200.0262 0.28
201.0339 C12H8ClN+ 1 201.034 -0.39
202.0414 C12H9ClN+ 1 202.0418 -1.9
204.0557 C13H6N3+ 1 204.0556 0.18
212.0257 C13H7ClN+ 1 212.0262 -1.9
230.0365 C13H9ClNO+ 1 230.0367 -0.9
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
50.0151 263855.3 9
51.0228 204008.5 7
52.0181 75361.5 2
53.0022 109042.8 3
53.0386 111965.3 3
60.984 160783.5 5
61.0073 95143.9 3
62.0149 175400.8 6
63.0229 1106853.9 38
65.0386 595977.8 20
72.9839 100405.7 3
74.015 101057.1 3
75.0228 263777.6 9
76.0181 109129.2 3
76.0307 35307 1
77.0258 36028.1 1
77.0385 191675.2 6
78.0338 186600.9 6
78.0463 30963.5 1
79.0542 34752.6 1
84.9839 473815.8 16
86.0148 31615.7 1
86.9996 127464.8 4
87.0228 320203.3 11
88.0182 174574.9 6
88.0306 144589.4 5
89.0385 3255212.2 113
90.0339 157988.4 5
90.0464 203134.2 7
91.0542 370710.6 12
95.0491 395124.7 13
98.0151 30927.4 1
99.0231 160500.4 5
101.0387 72829.4 2
102.0464 242908.7 8
104.0494 75208.7 2
105.0445 183185 6
113.0385 4802969.5 166
114.0107 128765.4 4
114.0339 472039.1 16
114.0464 426560.4 14
115.0542 5836187.5 202
116.0494 2315319.5 80
117.0572 260776 9
118.0411 40127.9 1
120.9603 34385.2 1
123.0229 47511.4 1
125.0385 109200.1 3
126.0464 635448 22
127.0414 111923.5 3
127.0541 113731.1 3
128.0494 735961.6 25
129.0447 265098.5 9
129.0574 86831.6 3
132.0444 72350.2 2
132.0569 164473.3 5
134.0601 166236.2 5
137.0387 261096.2 9
138.0463 583315.2 20
139.0542 28748044 999
140.0494 28556196 992
141.0573 307537.6 10
141.0697 123824.3 4
142.065 149351.9 5
145.0647 87530.7 3
146.0597 159315.4 5
148.9554 36762.8 1
149.0385 317570.3 11
150.0464 663433.2 23
151.0417 98572.5 3
151.0543 43201.9 1
152.0495 79448.7 2
152.0619 35765.8 1
153.0571 75097.6 2
154.0652 360544.9 12
155.0605 179997.4 6
156.0568 74651.1 2
158.0599 97123.9 3
164.0494 1444741.4 50
165.0574 1250577.6 43
166.0651 27496348 955
167.0729 27148990 943
168.0805 120911.1 4
169.0521 68991.1 2
169.0647 296759.8 10
170.0361 83814 2
170.0603 156682.6 5
175.0414 233245.1 8
176.0497 198040.1 6
177.0572 1528928 53
178.0652 255854.9 8
179.0604 93789.7 3
179.0726 34343.3 1
180.0442 39557.7 1
181.0519 44221.9 1
182.0596 95681 3
183.0682 141029.8 4
184.0755 231713 8
185.0598 78117.3 2
193.052 106318.2 3
194.0601 828368.4 28
195.0678 2953497.8 102
196.0755 40149.8 1
198.0916 29849.9 1
200.0262 43508 1
201.0339 300857.7 10
202.0414 117272.3 4
204.0557 123020.8 4
212.0257 136969.7 4
230.0365 397775 13
//
