ACCESSION: MSBNK-Eawag-EQ369008
RECORD_TITLE: Meclofenamic Acid; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 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$SPLASH: splash10-0fb9-1900000000-448908b1e79c92a656d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 0.86
52.0308 C4H4+ 1 52.0308 0.16
53.0386 C4H5+ 1 53.0386 0.44
55.0179 C3H3O+ 1 55.0178 0.52
61.0072 C5H+ 1 61.0073 -1.58
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 -0.58
64.0307 C5H4+ 1 64.0308 -0.02
65.0022 C4HO+ 1 65.0022 0.45
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.48
72.9839 C3H2Cl+ 1 72.984 -0.47
74.015 C6H2+ 1 74.0151 -1.24
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -0.99
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.99
78.0338 C5H4N+ 1 78.0338 -0.33
78.0464 C6H6+ 1 78.0464 -0.28
79.018 C5H3O+ 2 79.0178 1.5
81.0335 C5H5O+ 1 81.0335 -0.14
86.0149 C7H2+ 1 86.0151 -2.11
87.0228 C7H3+ 1 87.0229 -1.11
88.018 C6H2N+ 1 88.0182 -1.54
88.0307 C7H4+ 1 88.0308 -0.47
89.0385 C7H5+ 1 89.0386 -0.41
90.0465 C7H6+ 1 90.0464 0.98
91.0542 C7H7+ 1 91.0542 0.26
92.0256 C6H4O+ 1 92.0257 -0.61
94.0413 C6H6O+ 1 94.0413 0.04
95.0491 C6H7O+ 1 95.0491 0.09
98.0151 C8H2+ 1 98.0151 -0.42
98.9996 C5H4Cl+ 1 98.9996 -0.45
99.0229 C8H3+ 1 99.0229 -0.27
100.0181 C7H2N+ 1 100.0182 -0.65
100.0306 C8H4+ 1 100.0308 -1.02
101.0385 C8H5+ 1 101.0386 -0.46
102.0338 C7H4N+ 1 102.0338 0.14
102.0464 C8H6+ 1 102.0464 -0.11
103.0416 C7H5N+ 1 103.0417 -0.59
103.0543 C8H7+ 1 103.0542 0.52
104.0495 C7H6N+ 1 104.0495 0.04
105.0447 C6H5N2+ 1 105.0447 0.05
111.023 C9H3+ 1 111.0229 0.48
113.0386 C9H5+ 1 113.0386 -0.15
114.0339 C8H4N+ 1 114.0338 0.74
114.0465 C9H6+ 1 114.0464 0.69
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.39
117.0209 C7H3NO+ 1 117.0209 -0.39
117.0572 C8H7N+ 1 117.0573 -0.6
117.0699 C9H9+ 1 117.0699 0.03
119.0492 C8H7O+ 2 119.0491 0.58
120.0444 C7H6NO+ 1 120.0444 -0.17
122.9997 C7H4Cl+ 1 122.9996 0.62
123.0229 C10H3+ 1 123.0229 -0.62
124.0307 C10H4+ 1 124.0308 -0.66
125.0386 C10H5+ 1 125.0386 0.19
126.0464 C10H6+ 1 126.0464 0.23
127.0417 C9H5N+ 1 127.0417 0
127.0542 C10H7+ 1 127.0542 -0.21
128.0495 C9H6N+ 1 128.0495 -0.12
128.0621 C10H8+ 1 128.0621 0.14
129.0447 C8H5N2+ 1 129.0447 -0.27
129.0573 C9H7N+ 1 129.0573 -0.39
130.0288 C8H4NO+ 1 130.0287 0.54
130.04 C7H4N3+ 1 130.04 0.51
130.0652 C9H8N+ 1 130.0651 0.65
137.0386 C11H5+ 1 137.0386 0.39
138.0339 C10H4N+ 1 138.0338 0.47
138.0466 C11H6+ 1 138.0464 1.36
139.0058 C9HNO+ 1 139.0053 4.06
139.0543 C11H7+ 1 139.0542 0.67
140.0495 C10H6N+ 1 140.0495 0.03
141.0574 C10H7N+ 1 141.0573 0.99
143.0493 C10H7O+ 2 143.0491 0.9
144.0443 C9H6NO+ 1 144.0444 -0.77
145.0649 C10H9O+ 2 145.0648 0.4
146.0601 C9H8NO+ 1 146.06 0.41
146.9995 C9H4Cl+ 1 146.9996 -0.85
149.0387 C12H5+ 1 149.0386 0.69
150.0465 C12H6+ 1 150.0464 0.52
151.0419 C11H5N+ 1 151.0417 1.52
151.0542 C12H7+ 1 151.0542 0.15
152.0495 C11H6N+ 1 152.0495 0.42
152.062 C12H8+ 1 152.0621 -0.01
153.0447 C10H5N2+ 1 153.0447 -0.42
153.0573 C11H7N+ 1 153.0573 -0.07
153.0698 C12H9+ 1 153.0699 -0.37
154.0651 C11H8N+ 1 154.0651 -0.1
155.0493 C11H7O+ 2 155.0491 1.15
155.0603 C10H7N2+ 1 155.0604 -0.16
156.0444 C10H6NO+ 1 156.0444 -0.26
157.0525 C10H7NO+ 1 157.0522 1.69
161.0386 C13H5+ 1 161.0386 0.21
161.0469 C9H7NO2+ 1 161.0471 -1.43
163.0542 C13H7+ 1 163.0542 -0.22
164.0495 C12H6N+ 1 164.0495 -0.03
165.0572 C12H7N+ 1 165.0573 -0.55
166.0653 C12H8N+ 1 166.0651 1.05
167.0491 C12H7O+ 2 167.0491 -0.43
168.0567 C12H8O+ 2 168.057 -1.29
169.0648 C12H9O+ 2 169.0648 0.11
170.0601 C11H8NO+ 1 170.06 0.12
173.0152 C11H6Cl+ 1 173.0153 -0.37
174.0106 C10H5ClN+ 2 174.0105 0.67
175.0418 C13H5N+ 1 175.0417 0.57
176.0495 C13H6N+ 1 176.0495 0.31
177.0574 C13H7N+ 1 177.0573 0.39
178.0651 C13H8N+ 1 178.0651 0.08
179.0604 C12H7N2+ 1 179.0604 -0.08
179.0729 C13H9N+ 1 179.073 -0.17
180.0557 C11H6N3+ 1 180.0556 0.31
180.0807 C13H10N+ 1 180.0808 -0.37
181.0521 C12H7NO+ 1 181.0522 -0.64
182.0604 C12H8NO+ 1 182.06 1.81
183.068 C12H9NO+ 1 183.0679 0.95
183.0805 C13H11O+ 1 183.0804 0.1
184.0758 C12H10NO+ 1 184.0757 0.65
185.0471 C11H7NO2+ 1 185.0471 -0.05
185.0598 C12H9O2+ 2 185.0597 0.45
186.0233 C12H7Cl+ 1 186.0231 1.13
188.0262 C11H7ClN+ 2 188.0262 0.3
188.0497 C14H6N+ 1 188.0495 0.93
190.0651 C14H8N+ 1 190.0651 -0.24
194.0601 C13H8NO+ 1 194.06 0.57
196.0758 C13H10NO+ 1 196.0757 0.46
200.0262 C12H7ClN+ 1 200.0262 0.23
204.0558 C13H6N3+ 1 204.0556 0.82
206.0601 C14H8NO+ 1 206.06 0.44
207.0677 C14H9NO+ 1 207.0679 -0.61
209.0472 C13H7NO2+ 1 209.0471 0.19
211.0629 C13H9NO2+ 1 211.0628 0.66
212.0261 C13H7ClN+ 1 212.0262 -0.16
213.0341 C13H8ClN+ 1 213.034 0.52
214.0419 C13H9ClN+ 1 214.0418 0.4
216.0212 C12H7ClNO+ 1 216.0211 0.43
241.0292 C14H8ClNO+ 1 241.0289 1.23
245.0239 C13H8ClNO2+ 1 245.0238 0.34
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
50.0151 2050338.9 49
51.0229 1281366 31
52.0182 52929.9 1
52.0308 68415.4 1
53.0386 1326545.2 32
55.0179 62593.8 1
61.0072 44105 1
62.0151 348684.4 8
63.0229 1707544.6 41
64.0307 195135.5 4
65.0022 193876.3 4
65.0386 246526 5
66.0464 400423.3 9
72.9839 182014.7 4
74.015 852032.4 20
75.0229 3356619 81
76.0181 361187.5 8
76.0307 1511691.6 36
77.0385 3814038.2 92
78.0338 155781.9 3
78.0464 938012.8 22
79.018 43773.9 1
81.0335 173110.2 4
86.0149 58334.7 1
87.0228 292529.7 7
88.018 68307.6 1
88.0307 143521.8 3
89.0385 2248369.8 54
90.0465 419701.7 10
91.0542 341251.3 8
92.0256 240652.8 5
94.0413 198887.1 4
95.0491 4151124.8 100
98.0151 262180.5 6
98.9996 244949.6 5
99.0229 1082008.1 26
100.0181 175856.2 4
100.0306 295803.1 7
101.0385 669963.8 16
102.0338 616853.8 14
102.0464 2031562.6 49
103.0416 418094 10
103.0543 370315.6 8
104.0495 178096.4 4
105.0447 2836511.2 68
111.023 59745 1
113.0386 1428632.2 34
114.0339 397244.2 9
114.0465 209536.6 5
115.0542 1025494.1 24
116.0494 196983.2 4
117.0209 43213.8 1
117.0572 328185.9 7
117.0699 45473.4 1
119.0492 713642 17
120.0444 198584.6 4
122.9997 59931.7 1
123.0229 139721.9 3
124.0307 41850.2 1
125.0386 3438459.2 83
126.0464 6248144.5 151
127.0417 1071845.2 25
127.0542 2229560.8 54
128.0495 4933055.5 119
128.0621 1256798 30
129.0447 2385000.8 57
129.0573 683418.2 16
130.0288 196070.7 4
130.04 830074 20
130.0652 194137.5 4
137.0386 891729.9 21
138.0339 162240.6 3
138.0466 302324.6 7
139.0058 56617.2 1
139.0543 889853.1 21
140.0495 2795071.8 67
141.0574 543452.1 13
143.0493 492620.8 11
144.0443 61085 1
145.0649 1161581.8 28
146.0601 1415843.4 34
146.9995 44693.4 1
149.0387 847016.4 20
150.0465 17767874 430
151.0419 877444.2 21
151.0542 10644665 258
152.0495 4908845 119
152.062 31162936 755
153.0447 442026 10
153.0573 4789174 116
153.0698 1321622.4 32
154.0651 1462736.5 35
155.0493 324721 7
155.0603 3190328.2 77
156.0444 44640.5 1
157.0525 160250.9 3
161.0386 124777.2 3
161.0469 64781.1 1
163.0542 328696.2 7
164.0495 2422920.5 58
165.0572 488548.4 11
166.0653 75199.6 1
167.0491 158535.7 3
168.0567 228219.1 5
169.0648 22555758 547
170.0601 2805243.2 68
173.0152 300111.9 7
174.0106 356203.6 8
175.0418 395947.8 9
176.0495 657598.2 15
177.0574 18936550 459
178.0651 41191672 999
179.0604 10279535 249
179.0729 13462905 326
180.0557 665765.2 16
180.0807 3277204.8 79
181.0521 139861.7 3
182.0604 214652.3 5
183.068 135198.9 3
183.0805 327877.9 7
184.0758 44932.4 1
185.0471 571194.6 13
185.0598 179699.3 4
186.0233 150764.7 3
188.0262 145947.1 3
188.0497 293663.5 7
190.0651 125945.3 3
194.0601 1040893.2 25
196.0758 635340.2 15
200.0262 154883.8 3
204.0558 960693.4 23
206.0601 333593.1 8
207.0677 208741 5
209.0472 273785.8 6
211.0629 512051.9 12
212.0261 244143.4 5
213.0341 1206973.6 29
214.0419 1030910.2 25
216.0212 202408.8 4
241.0292 45388.6 1
245.0239 178529.3 4
//
