ACCESSION: MSBNK-Eawag-EQ302155
RECORD_TITLE: Flufenamic acid; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 14.5 min
AC$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$SPLASH: splash10-004i-0970000000-edb73a5d62729808e5cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9888 CFO2- 1 62.9888 0.3
68.9958 CF3- 1 68.9958 0.46
73.0084 C6H- 1 73.0084 0.77
90.0352 C6H4N- 1 90.0349 2.52
92.0506 C6H6N- 1 92.0506 0.62
102.035 C7H4N- 1 102.0349 0.46
119.018 C7H2FN- 1 119.0177 2.72
120.0255 C7H3FN- 1 120.0255 0.16
133.0271 C6H4F3- 1 133.0271 0.61
140.0315 C7H4F2N- 1 140.0317 -1.49
152.0499 C11H6N- 1 152.0506 -4.23
160.038 C7H5F3N- 1 160.038 0.45
166.0662 C12H8N- 1 166.0662 0.04
168.0457 C11H6NO- 1 168.0455 1.27
171.0492 C11H6FN- 1 171.049 1.19
174.035 C13H4N- 1 174.0349 0.33
176.0505 C13H6N- 1 176.0506 -0.19
179.0376 C12H5NO- 1 179.0377 -0.12
181.0535 C12H7NO- 1 181.0533 0.82
183.0491 C12H6FN- 1 183.049 0.46
194.0412 C13H5FN- 1 194.0412 0.05
194.061 C13H8NO- 1 194.0611 -0.91
195.0494 C13H6FN- 2 195.049 2.33
196.0569 C13H7FN- 1 196.0568 0.4
199.044 C12H6FNO- 1 199.0439 0.5
200.0518 C12H7FNO- 1 200.0517 0.32
207.0326 C13H5NO2- 1 207.0326 0.16
214.0475 C13H6F2N- 2 214.0474 0.38
214.0671 C13H9FNO- 1 214.0674 -1.19
215.0553 C13H7F2N- 2 215.0552 0.45
216.0631 C13H8F2N- 1 216.063 0.1
217.0543 C12H8FNO2- 1 217.0545 -0.85
227.0389 C13H6FNO2- 1 227.0388 0.46
234.0537 C13H7F3N- 1 234.0536 0.31
236.0693 C13H9F3N- 1 236.0693 -0.03
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
62.9888 2051182.6 20
68.9958 2838681.4 28
73.0084 1356818.9 13
90.0352 127074.2 1
92.0506 3498854.2 35
102.035 128321.9 1
119.018 150942.2 1
120.0255 482984 4
133.0271 167547.1 1
140.0315 147986.4 1
152.0499 127659.9 1
160.038 15105096.2 152
166.0662 8186467.4 82
168.0457 154750.4 1
171.0492 249315.8 2
174.035 899732.2 9
176.0505 99042136.2 999
179.0376 3487899.5 35
181.0535 5297253 53
183.0491 693025.1 6
194.0412 9220092.1 92
194.061 720293.7 7
195.0494 316142 3
196.0569 6886994.9 69
199.044 6081744.5 61
200.0518 1749925.4 17
207.0326 4155571 41
214.0475 3100577.8 31
214.0671 476715.8 4
215.0553 22437341.9 226
216.0631 5751533.3 58
217.0543 497893.6 5
227.0389 12764503.9 128
234.0537 52853547.4 533
236.0693 22825021.8 230
//
