ACCESSION: MSBNK-Eawag-EQ302156
RECORD_TITLE: Flufenamic acid; LC-ESI-QFT; MS2; CE: 90; 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 3021
CH$NAME: Flufenamic acid
CH$NAME: Arlef
CH$NAME: 2-[3-(trifluoromethyl)anilino]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10F3NO2
CH$EXACT_MASS: 281.06636
CH$SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
CH$LINK: CAS
530-78-9
CH$LINK: CHEBI
42638
CH$LINK: KEGG
C13038
CH$LINK: PUBCHEM
CID:3371
CH$LINK: INCHIKEY
LPEPZBJOKDYZAD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3254
CH$LINK: COMPTOX
DTXSID7023063
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (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$CHROMATOGRAPHY: RETENTION_TIME 14.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 280.0593
MS$FOCUSED_ION: PRECURSOR_M/Z 280.0591
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$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$SPLASH: splash10-004i-0930000000-95081e9f9d0c39c41d8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9888 CFO2- 1 62.9888 0.62
68.9958 CF3- 1 68.9958 0.17
73.0084 C6H- 1 73.0084 0.64
74.0037 C5N- 1 74.0036 1.18
90.035 C6H4N- 1 90.0349 0.53
92.0506 C6H6N- 1 92.0506 0.51
102.035 C7H4N- 1 102.0349 1.25
119.0177 C7H2FN- 1 119.0177 0.37
120.0256 C7H3FN- 1 120.0255 0.91
133.0271 C6H4F3- 1 133.0271 0.09
140.032 C7H4F2N- 1 140.0317 2.01
152.0506 C11H6N- 1 152.0506 -0.08
160.038 C7H5F3N- 1 160.038 0.45
166.0663 C12H8N- 1 166.0662 0.34
168.0454 C11H6NO- 1 168.0455 -0.64
174.0349 C13H4N- 1 174.0349 -0.02
176.0505 C13H6N- 1 176.0506 -0.24
179.0377 C12H5NO- 1 179.0377 0.15
181.0534 C12H7NO- 1 181.0533 0.65
183.0325 C11H5NO2- 1 183.0326 -0.48
183.0493 C12H6FN- 2 183.049 1.55
194.0411 C13H5FN- 1 194.0412 0
195.0488 C13H6FN- 1 195.049 -0.9
196.0569 C13H7FN- 1 196.0568 0.4
199.0441 C12H6FNO- 2 199.0439 0.85
200.0522 C12H7FNO- 2 200.0517 2.32
207.0326 C13H5NO2- 1 207.0326 0.21
214.0475 C13H6F2N- 2 214.0474 0.42
215.0553 C13H7F2N- 2 215.0552 0.49
216.063 C13H8F2N- 1 216.063 -0.04
217.0541 C12H8FNO2- 1 217.0545 -1.78
226.0318 C13H5FNO2- 1 226.031 3.58
227.0389 C13H6FNO2- 1 227.0388 0.37
234.0537 C13H7F3N- 1 234.0536 0.27
236.0692 C13H9F3N- 1 236.0693 -0.07
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
62.9888 1233563.6 15
68.9958 3286708.6 39
73.0084 2978103.6 36
74.0037 645104.5 7
90.035 232735.5 2
92.0506 10022166.8 121
102.035 563058.2 6
119.0177 140067.8 1
120.0256 3457757.3 42
133.0271 571944.1 6
140.032 880986.1 10
152.0506 156180.9 1
160.038 30192926.9 367
165.0583 984083.0678 11
166.0663 8066318.2 98
168.0454 233166.8 2
174.0349 5828363.9 70
176.0505 82153282.2 999
179.0377 1983647 24
181.0534 2372964.4 28
183.0325 157185.3 1
183.0493 194443.7 2
194.0411 24755192.2 301
195.0488 435521.3 5
196.0569 2533575.5 30
199.0441 3442465.1 41
200.0522 931314.1 11
207.0326 2577311.7 31
214.0475 4030692 49
215.0553 11010103.5 133
216.063 1400763.8 17
217.0541 134099.9 1
226.0318 229553.5 2
227.0389 7784120.4 94
234.0537 33272053.2 404
236.0692 3338633.2 40
//