ACCESSION: MSBNK-Eawag-EQ302154
RECORD_TITLE: Flufenamic acid; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-002r-0490000000-ce3f3b244e22bbbe5041
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9888 CFO2- 1 62.9888 -0.02
  68.9958 CF3- 1 68.9958 0.17
  73.0084 C6H- 1 73.0084 0.36
  92.0507 C6H6N- 1 92.0506 1.27
  160.038 C7H5F3N- 1 160.038 0.2
  166.0662 C12H8N- 1 166.0662 0.1
  168.0453 C11H6NO- 1 168.0455 -1
  174.0352 C13H4N- 2 174.0349 1.59
  176.0506 C13H6N- 1 176.0506 -0.07
  179.0377 C12H5NO- 1 179.0377 0.38
  181.0535 C12H7NO- 1 181.0533 1.04
  183.0327 C11H5NO2- 1 183.0326 0.56
  183.0488 C12H6FN- 1 183.049 -1.02
  194.0412 C13H5FN- 1 194.0412 0.46
  194.0614 C13H8NO- 2 194.0611 1.25
  196.0568 C13H7FN- 1 196.0568 0.25
  199.044 C12H6FNO- 1 199.0439 0.7
  200.0519 C12H7FNO- 2 200.0517 0.82
  207.0326 C13H5NO2- 1 207.0326 0.3
  214.0474 C13H6F2N- 1 214.0474 0.19
  214.0678 C13H9FNO- 1 214.0674 2.12
  215.0553 C13H7F2N- 2 215.0552 0.54
  216.0631 C13H8F2N- 2 216.063 0.33
  217.0544 C12H8FNO2- 1 217.0545 -0.16
  227.0389 C13H6FNO2- 1 227.0388 0.46
  234.0538 C13H7F3N- 1 234.0536 0.61
  236.0693 C13H9F3N- 1 236.0693 0.26
  248.0531 C13H8F2NO2- 1 248.0529 0.77
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  62.9888 1680136.9 13
  68.9958 2400042.5 19
  73.0084 219109.3 1
  92.0507 880276.3 6
  160.038 4765003.1 37
  166.0662 6009846.7 47
  168.0453 186238.7 1
  174.0352 151073.1 1
  176.0506 82965762.9 659
  179.0377 3074806.4 24
  181.0535 5873312 46
  183.0327 189829.5 1
  183.0488 581764 4
  194.0412 1636751.9 13
  194.0614 539689.7 4
  196.0568 15168068.3 120
  199.044 6981348.1 55
  200.0519 1613562.6 12
  207.0326 4767375.2 37
  214.0474 1025325.1 8
  214.0678 640914.4 5
  215.0553 26603024.7 211
  216.0631 16829694.5 133
  217.0544 448878.5 3
  227.0389 14504390.2 115
  234.0538 52625726.9 418
  236.0693 125649408.1 999
  248.0531 522728.7 4
//