ACCESSION: MSBNK-Eawag-EQ302105
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 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 14.6 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$SPLASH: splash10-03xu-0390000000-a182566865ab68875b0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0257 C6H4O+ 1 92.0257 0.26
  95.0491 C6H7O+ 1 95.0491 -0.85
  130.0288 C8H4NO+ 1 130.0287 0.15
  139.0539 C11H7+ 1 139.0542 -2.64
  141.0142 C7H3F2O+ 2 141.0146 -3.39
  166.065 C12H8N+ 1 166.0651 -0.58
  167.0729 C12H9N+ 1 167.073 -0.36
  169.0648 C12H9O+ 1 169.0648 -0.01
  177.0571 C13H7N+ 1 177.0573 -1.19
  178.0651 C13H8N+ 1 178.0651 0.08
  179.0604 C12H7N2+ 1 179.0604 0.2
  185.0636 C12H8FN+ 1 185.0635 0.55
  187.0559 C12H8FO+ 2 187.0554 2.68
  188.0431 C12H6F2+ 1 188.0432 -0.31
  194.0599 C13H8NO+ 1 194.06 -0.62
  195.0678 C13H9NO+ 1 195.0679 -0.39
  196.0556 C13H7FN+ 1 196.0557 -0.53
  196.0753 C13H10NO+ 1 196.0757 -1.74
  197.0511 C12H6FN2+ 2 197.051 0.85
  197.0635 C13H8FN+ 1 197.0635 -0.35
  204.0556 C13H6N3+ 1 204.0556 -0.12
  214.0664 C13H9FNO+ 2 214.0663 0.57
  215.0538 C13H7F2N+ 1 215.0541 -1.66
  216.0619 C13H8F2N+ 1 216.0619 -0.33
  224.0505 C14H7FNO+ 1 224.0506 -0.57
  224.0614 C13H7FN3+ 1 224.0619 -2.2
  226.0461 C14H6F2N+ 1 226.0463 -0.63
  227.0577 C13H9NO3+ 1 227.0577 0.02
  229.0533 C13H8FNO2+ 1 229.0534 -0.43
  234.0522 C13H7F3N+ 1 234.0525 -1.11
  235.0603 C13H8F3N+ 1 235.0603 0.06
  236.0692 C13H9F3N+ 1 236.0682 4.19
  242.0612 C14H9FNO2+ 1 242.0612 -0.1
  243.0488 C14H7F2NO+ 1 243.049 -0.71
  244.0568 C14H8F2NO+ 2 244.0568 -0.11
  246.0522 C14H7F3N+ 1 246.0525 -1.14
  247.0437 C13H7F2NO2+ 1 247.0439 -0.88
  262.0674 C14H10F2NO2+ 1 262.0674 -0.2
  263.0552 C14H8F3NO+ 1 263.0552 -0.04
  264.063 C14H9F3NO+ 1 264.0631 -0.44
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  92.0257 162678.3 1
  95.0491 454165.2 3
  130.0288 172265.6 1
  139.0539 178317.2 1
  141.0142 251846.9 1
  166.065 2231223.3 15
  167.0729 52398891.4 364
  169.0648 1720229.3 11
  177.0571 1466775 10
  178.0651 1507653.9 10
  179.0604 461832.4 3
  185.0636 159277.7 1
  187.0559 816700.5 5
  188.0431 488835.3 3
  194.0599 1546874.2 10
  195.0678 40553091.4 281
  196.0556 18393747.5 127
  196.0753 5716340.1 39
  197.0511 277431 1
  197.0635 2303702.8 16
  204.0556 450792.4 3
  214.0664 2811240.3 19
  215.0538 1998213.5 13
  216.0619 55848222.9 388
  224.0505 2302413.8 16
  224.0614 195854.9 1
  226.0461 1503438.7 10
  227.0577 694801.2 4
  229.0533 438502.8 3
  234.0522 334155.2 2
  235.0603 6725376.9 46
  236.0692 651230.3 4
  242.0612 1704370 11
  243.0488 1190071.1 8
  244.0568 93186615.9 647
  246.0522 1382915.8 9
  247.0437 193381.6 1
  262.0674 458936.7 3
  263.0552 11122258.7 77
  264.063 143716338.9 999
//