ACCESSION: MSBNK-Eawag-EQ369007
RECORD_TITLE: Meclofenamic Acid; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3690
CH$NAME: Meclofenamic Acid
CH$NAME: 2-(2,6-dichloro-3-methylanilino)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11Cl2NO2
CH$EXACT_MASS: 295.01668
CH$SMILES: CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
CH$LINK: CAS
644-62-2
CH$LINK: CHEBI
6710
CH$LINK: KEGG
C07117
CH$LINK: PUBCHEM
CID:4037
CH$LINK: INCHIKEY
SBDNJUWAMKYJOX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3897
CH$LINK: COMPTOX
DTXSID0048559
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 14.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.0233
MS$FOCUSED_ION: PRECURSOR_M/Z 296.024
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$SPLASH: splash10-004i-0910000000-26fefd3e49fc0ba3e36e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -0.72
53.0386 C4H5+ 1 53.0386 0.25
63.0228 C5H3+ 1 63.0229 -2.17
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 -0.33
75.0229 C6H3+ 1 75.0229 -1.02
76.0306 C6H4+ 1 76.0308 -1.34
77.0385 C6H5+ 1 77.0386 -1.25
78.0463 C6H6+ 1 78.0464 -0.92
81.0335 C5H5O+ 1 81.0335 -0.51
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 0.2
91.0541 C7H7+ 1 91.0542 -0.95
92.0257 C6H4O+ 1 92.0257 0.26
94.0413 C6H6O+ 1 94.0413 -0.39
95.0491 C6H7O+ 1 95.0491 -0.22
98.9994 C5H4Cl+ 1 98.9996 -1.66
99.0228 C8H3+ 1 99.0229 -1.28
101.0385 C8H5+ 1 101.0386 -1.05
102.0337 C7H4N+ 1 102.0338 -0.74
102.0463 C8H6+ 1 102.0464 -1.19
103.0414 C7H5N+ 1 103.0417 -1.95
103.0543 C8H7+ 1 103.0542 0.91
104.0492 C7H6N+ 1 104.0495 -2.26
105.0335 C7H5O+ 2 105.0335 -0.01
105.0447 C6H5N2+ 1 105.0447 0.15
112.0075 C6H5Cl+ 1 112.0074 0.54
113.0385 C9H5+ 1 113.0386 -0.41
115.0543 C9H7+ 1 115.0542 0.55
116.0496 C8H6N+ 1 116.0495 0.73
117.0209 C7H3NO+ 1 117.0209 0.21
117.0574 C8H7N+ 1 117.0573 0.68
125.0153 C7H6Cl+ 1 125.0153 0.37
125.0385 C10H5+ 1 125.0386 -0.45
126.0464 C10H6+ 1 126.0464 0.15
127.0418 C9H5N+ 1 127.0417 1.25
127.0542 C10H7+ 1 127.0542 -0.37
128.0495 C9H6N+ 1 128.0495 -0.12
128.062 C10H8+ 1 128.0621 -0.64
129.0447 C8H5N2+ 1 129.0447 -0.19
129.0573 C9H7N+ 1 129.0573 -0.16
130.0289 C8H4NO+ 1 130.0287 0.84
130.04 C7H4N3+ 1 130.04 0.05
130.0652 C9H8N+ 1 130.0651 0.42
137.0387 C11H5+ 1 137.0386 0.61
139.0058 C9HNO+ 1 139.0053 3.99
139.0543 C11H7+ 1 139.0542 0.6
140.0494 C10H6N+ 1 140.0495 -0.25
141.0574 C10H7N+ 1 141.0573 0.49
145.0648 C10H9O+ 2 145.0648 0.34
146.06 C9H8NO+ 1 146.06 0.07
149.0388 C12H5+ 1 149.0386 1.3
150.0464 C12H6+ 1 150.0464 0.26
151.0542 C12H7+ 1 151.0542 0.15
152.0494 C11H6N+ 1 152.0495 -0.56
152.0621 C12H8+ 1 152.0621 0.12
153.0573 C11H7N+ 1 153.0573 -0.07
153.0699 C12H9+ 1 153.0699 0.02
154.0651 C11H8N+ 1 154.0651 -0.1
155.0603 C10H7N2+ 1 155.0604 -0.35
155.0729 C11H9N+ 1 155.073 -0.2
163.0541 C13H7+ 1 163.0542 -0.47
164.0494 C12H6N+ 1 164.0495 -0.22
165.0575 C12H7N+ 1 165.0573 1.33
166.0653 C12H8N+ 1 166.0651 1.17
167.0732 C12H9N+ 1 167.073 1.31
168.0569 C12H8O+ 2 168.057 -0.28
169.0648 C12H9O+ 2 169.0648 0.11
170.0601 C11H8NO+ 1 170.06 0.17
173.0152 C11H6Cl+ 1 173.0153 -0.6
174.0106 C10H5ClN+ 2 174.0105 0.67
176.0497 C13H6N+ 1 176.0495 1.1
177.0574 C13H7N+ 1 177.0573 0.45
178.0651 C13H8N+ 1 178.0651 0.14
179.061 C12H7N2+ 1 179.0604 3.27
179.0729 C13H9N+ 1 179.073 -0.34
180.0807 C13H10N+ 1 180.0808 -0.37
182.06 C12H8NO+ 1 182.06 0.05
183.0679 C12H9NO+ 1 183.0679 0.24
183.0801 C13H11O+ 1 183.0804 -1.92
185.0471 C11H7NO2+ 1 185.0471 -0.27
186.0231 C12H7Cl+ 1 186.0231 -0.16
186.0549 C11H8NO2+ 1 186.055 -0.03
187.031 C12H8Cl+ 1 187.0309 0.73
188.0261 C11H7ClN+ 2 188.0262 -0.34
188.0496 C14H6N+ 1 188.0495 0.77
189.0339 C11H8ClN+ 2 189.034 -0.57
189.057 C14H7N+ 1 189.0573 -1.38
190.0648 C14H8N+ 1 190.0651 -1.82
194.06 C13H8NO+ 1 194.06 -0.16
195.0678 C13H9NO+ 1 195.0679 -0.49
196.0758 C13H10NO+ 1 196.0757 0.41
200.0261 C12H7ClN+ 1 200.0262 -0.37
204.0557 C13H6N3+ 1 204.0556 0.13
206.0602 C14H8NO+ 1 206.06 0.73
207.0679 C14H9NO+ 1 207.0679 0.36
208.0757 C14H10NO+ 1 208.0757 0.09
211.0628 C13H9NO2+ 1 211.0628 0.33
212.0263 C13H7ClN+ 1 212.0262 0.5
213.034 C13H8ClN+ 1 213.034 0.24
214.0419 C13H9ClN+ 1 214.0418 0.26
216.0212 C12H7ClNO+ 1 216.0211 0.66
217.029 C12H8ClNO+ 1 217.0289 0.54
241.029 C14H8ClNO+ 1 241.0289 0.53
242.0367 C14H9ClNO+ 1 242.0367 0.09
243.0443 C14H10ClNO+ 1 243.0445 -1.08
245.0238 C13H8ClNO2+ 1 245.0238 -0.11
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
50.0151 546187 11
51.0229 494097.8 10
53.0386 490620.9 10
63.0228 295466.1 6
64.0307 66183.2 1
65.0386 54204.2 1
66.0464 333670.5 6
75.0229 626406.2 12
76.0306 707414.8 14
77.0385 2193961.2 45
78.0463 272039.9 5
81.0335 149479.3 3
89.0385 900150.8 18
90.0464 156088.7 3
91.0541 126717.6 2
92.0257 259757.1 5
94.0413 125163.6 2
95.0491 1840437.1 37
98.9994 66568.8 1
99.0228 71532 1
101.0385 70455 1
102.0337 279019.2 5
102.0463 407280.1 8
103.0414 234124.7 4
103.0543 213774.8 4
104.0492 54083.6 1
105.0335 362310.1 7
105.0447 1464485.2 30
112.0075 68666.7 1
113.0385 159396.4 3
115.0543 368509 7
116.0496 48807.2 1
117.0209 52104.8 1
117.0574 221217.3 4
125.0153 67758.3 1
125.0385 556266.2 11
126.0464 1283489.1 26
127.0418 287821.2 5
127.0542 763681.5 15
128.0495 2828751.2 58
128.062 746077.5 15
129.0447 518577.5 10
129.0573 517477.8 10
130.0289 292317.1 6
130.04 346411.3 7
130.0652 135651.4 2
137.0387 121250.4 2
139.0058 125826.4 2
139.0543 440949.3 9
140.0494 1467928.4 30
141.0574 311665.8 6
145.0648 535451.7 11
146.06 919701.2 18
149.0388 114796 2
150.0464 2819949 58
151.0542 8055842.5 165
152.0494 1636821.1 33
152.0621 25739768 529
153.0573 4636462 95
153.0699 3964206.5 81
154.0651 2171664.8 44
155.0603 1454663.6 29
155.0729 893033 18
163.0541 191728.1 3
164.0494 2192570.2 45
165.0575 427874.1 8
166.0653 165465.5 3
167.0732 246879.9 5
168.0569 73460.9 1
169.0648 15313467 315
170.0601 1275085 26
173.0152 279590.9 5
174.0106 308039.5 6
176.0497 289269.5 5
177.0574 9917971 204
178.0651 48555424 999
179.061 7414132.5 152
179.0729 32904536 676
180.0807 28601176 588
182.06 1316149.9 27
183.0679 920361.9 18
183.0801 222863.8 4
185.0471 708928.4 14
186.0231 188840.8 3
186.0549 204051.6 4
187.031 148255.5 3
188.0261 219423.2 4
188.0496 233519.6 4
189.0339 57952.1 1
189.057 58974.6 1
190.0648 244698.5 5
194.06 701143.5 14
195.0678 66010.6 1
196.0758 1463158.6 30
200.0261 956753.6 19
204.0557 543330.7 11
206.0602 1810101.6 37
207.0679 2552207.8 52
208.0757 2391840.2 49
211.0628 1655790.6 34
212.0263 194502.5 4
213.034 6189469.5 127
214.0419 11361957 233
216.0212 1048034.8 21
217.029 342592.8 7
241.029 526002.8 10
242.0367 3089959.2 63
243.0443 210398 4
245.0238 648688.5 13
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