ACCESSION: MSBNK-Eawag-EQ369005
RECORD_TITLE: Meclofenamic Acid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0006-0290000000-2e34cb2892f6263b39fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.16
151.0541 C12H7+ 1 151.0542 -0.77
152.062 C12H8+ 1 152.0621 -0.01
153.0573 C11H7N+ 1 153.0573 -0.07
153.0699 C12H9+ 1 153.0699 0.15
155.0729 C11H9N+ 1 155.073 -0.39
169.0648 C12H9O+ 2 169.0648 -0.07
177.0572 C13H7N+ 1 177.0573 -0.85
178.0652 C13H8N+ 1 178.0651 0.42
179.073 C13H9N+ 1 179.073 0.11
180.0808 C13H10N+ 1 180.0808 0.02
182.06 C12H8NO+ 1 182.06 -0.28
183.0679 C12H9NO+ 1 183.0679 0.08
194.0603 C13H8NO+ 1 194.06 1.29
196.076 C13H10NO+ 1 196.0757 1.63
200.0263 C12H7ClN+ 1 200.0262 0.68
206.0602 C14H8NO+ 1 206.06 0.78
207.068 C14H9NO+ 1 207.0679 0.65
208.0758 C14H10NO+ 1 208.0757 0.48
211.0629 C13H9NO2+ 1 211.0628 0.62
213.0341 C13H8ClN+ 1 213.034 0.43
214.0419 C13H9ClN+ 1 214.0418 0.4
215.0497 C13H10ClN+ 1 215.0496 0.38
216.0213 C12H7ClNO+ 1 216.0211 0.84
217.0289 C12H8ClNO+ 1 217.0289 -0.01
224.0264 C14H7ClN+ 1 224.0262 1.01
228.0213 C13H7ClNO+ 1 228.0211 0.8
234.9951 C12H7Cl2N+ 1 234.995 0.36
241.029 C14H8ClNO+ 1 241.0289 0.44
242.0368 C14H9ClNO+ 1 242.0367 0.3
243.0446 C14H10ClNO+ 1 243.0445 0.11
245.024 C13H8ClNO2+ 1 245.0238 0.58
262.99 C13H7Cl2NO+ 1 262.9899 0.34
277.0057 C14H9Cl2NO+ 1 277.0056 0.58
278.0135 C14H10Cl2NO+ 1 278.0134 0.3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
77.0384 139051.1 1
151.0541 613721.9 5
152.062 2098611.8 19
153.0573 365185.3 3
153.0699 185530.5 1
155.0729 348775.6 3
169.0648 905284.5 8
177.0572 823049.9 7
178.0652 11411689 108
179.073 14149794 134
180.0808 40499932 385
182.06 571619.8 5
183.0679 535559.4 5
194.0603 148130.5 1
196.076 570770.9 5
200.0263 358384.6 3
206.0602 2442877.5 23
207.068 10770669 102
208.0758 39999844 381
211.0629 630901 6
213.0341 4201102 40
214.0419 22600136 215
215.0497 11677868 111
216.0213 879386.4 8
217.0289 883660.1 8
224.0264 124601.1 1
228.0213 386513.1 3
234.9951 605986.4 5
241.029 1088007.8 10
242.0368 44229788 421
243.0446 104850568 999
245.024 368200.6 3
262.99 1464653.2 13
277.0057 183561.1 1
278.0135 1072944.1 10
//
