ACCESSION: MSBNK-Eawag-EQ302106
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 POSITIVE
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 14.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 282.0736
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0736
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$SPLASH: splash10-014i-0970000000-575889d067845b735603
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  77.0386 C6H5+ 1 77.0386 0.3
  92.0256 C6H4O+ 1 92.0257 -1.05
  95.0491 C6H7O+ 1 95.0491 -0.43
  130.0287 C8H4NO+ 1 130.0287 0
  139.0541 C11H7+ 1 139.0542 -0.84
  141.0146 C7H3F2O+ 1 141.0146 -0.55
  151.0541 C12H7+ 1 151.0542 -0.97
  166.0651 C12H8N+ 1 166.0651 0.09
  167.0729 C12H9N+ 1 167.073 -0.36
  169.0646 C12H9O+ 1 169.0648 -1.19
  170.0598 C11H8NO+ 1 170.06 -1.35
  177.0572 C13H7N+ 1 177.0573 -0.51
  178.0651 C13H8N+ 1 178.0651 -0.09
  179.0604 C12H7N2+ 1 179.0604 -0.08
  185.0638 C12H8FN+ 2 185.0635 1.3
  187.0553 C12H8FO+ 1 187.0554 -0.53
  188.0431 C12H6F2+ 1 188.0432 -0.63
  194.06 C13H8NO+ 1 194.06 -0.31
  195.0678 C13H9NO+ 1 195.0679 -0.49
  196.0556 C13H7FN+ 1 196.0557 -0.68
  196.0751 C13H10NO+ 1 196.0757 -2.81
  197.0509 C12H6FN2+ 1 197.051 -0.42
  197.0633 C13H8FN+ 1 197.0635 -1.01
  204.0556 C13H6N3+ 1 204.0556 -0.26
  214.0663 C13H9FNO+ 1 214.0663 0.01
  215.054 C13H7F2N+ 1 215.0541 -0.68
  216.0619 C13H8F2N+ 1 216.0619 -0.29
  224.0505 C14H7FNO+ 1 224.0506 -0.31
  224.061 C13H7FN3+ 1 224.0619 -3.85
  226.0462 C14H6F2N+ 1 226.0463 -0.36
  227.0576 C13H9NO3+ 1 227.0577 -0.55
  229.0533 C13H8FNO2+ 1 229.0534 -0.21
  234.0523 C13H7F3N+ 1 234.0525 -0.9
  235.0603 C13H8F3N+ 1 235.0603 -0.24
  236.0683 C13H9F3N+ 1 236.0682 0.42
  242.0607 C14H9FNO2+ 1 242.0612 -1.91
  243.049 C14H7F2NO+ 2 243.049 -0.05
  244.0568 C14H8F2NO+ 2 244.0568 0.01
  246.0525 C14H7F3N+ 1 246.0525 -0.12
  247.0442 C13H7F2NO2+ 1 247.0439 0.91
  263.0552 C14H8F3NO+ 1 263.0552 -0.3
  264.063 C14H9F3NO+ 1 264.0631 -0.47
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  65.0386 173267.3 1
  77.0386 189551.3 1
  92.0256 926439.2 8
  95.0491 1187131.6 10
  130.0287 532102.3 4
  139.0541 1866064.3 16
  141.0146 916671.5 8
  151.0541 360513 3
  166.0651 11447261.7 101
  167.0729 113053962 999
  169.0646 4180832.9 36
  170.0598 653590.2 5
  177.0572 4016946.4 35
  178.0651 2345806.7 20
  179.0604 849569.2 7
  185.0638 1307451.3 11
  187.0553 4276819.2 37
  188.0431 2405762.2 21
  189.0507 1168188.845 10
  194.06 4131355.5 36
  195.0485 3940432.013 34
  195.0678 36917735.4 326
  196.0556 25038129.9 221
  196.0751 4677528.8 41
  197.0509 1265970.5 11
  197.0633 4745484.9 41
  204.0556 1134396.7 10
  214.0663 3558554.2 31
  215.054 6554157 57
  216.0619 69211924.1 611
  224.0505 1831353.4 16
  224.061 214653.6 1
  226.0462 2687963.8 23
  227.0576 1255924.1 11
  229.0533 424593.9 3
  234.0523 806457.7 7
  235.0603 15245800.2 134
  236.0683 346555.6 3
  242.0607 921785 8
  243.049 1392574 12
  244.0568 42600762.1 376
  246.0525 1393633 12
  247.0442 180211.3 1
  263.0552 11608269.3 102
  264.063 31188532.5 275
//