ACCESSION: MSBNK-Athens_Univ-AU115404
RECORD_TITLE: Niflumic acid; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1154
CH$NAME: Niflumic acid
CH$NAME: 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9F3N2O2
CH$EXACT_MASS: 282.0616122
CH$SMILES: c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
CH$LINK: CAS
4394-00-7
CH$LINK: KEGG
C13698
CH$LINK: PUBCHEM
CID:4488
CH$LINK: INCHIKEY
JZFPYUNJRRFVQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4333
CH$LINK: COMPTOX
DTXSID1023368
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 283.0591
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-014i-0190000000-30b3c58f88b7803349dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
145.02 C8H2FN2+ 4 145.0197 2.27
146.0245 C8H4NO2+ 5 146.0237 5.6
168.0614 C9H8F2N+ 4 168.0619 -3.18
169.0647 C12H9O+ 5 169.0648 -0.62
190.0387 C11H7FO2+ 4 190.0425 -19.85
196.0557 C13H7FN+ 6 196.0557 0.02
197.0572 C12[13]CH8O2+ 1 197.0558 7.14
198.049 C10H8F2O2+ 5 198.0487 1.66
217.049 C10H8F3O2+ 5 217.0471 8.78
218.0523 C9[13]CH8F3O2+ 1 218.051 6.03
236.0475 C13H7F3O+ 4 236.0444 13.15
237.0546 C13H8F3O+ 4 237.0522 10.2
238.0396 C11H5F3N2O+ 2 238.0348 19.75
245.0481 C13H7F2N2O+ 1 245.0521 -16.32
246.0511 C12[13]CH7F2N2O+ 1 246.056 -19.91
247.0484 C13H6F3N2+ 2 247.0478 2.67
263.0577 C13H9F2N2O2+ 1 263.0627 -19
264.0453 C13H7F3N2O+ 1 264.0505 -19.69
265.0531 C13H8F3N2O+ 1 265.0583 -19.62
266.0574 C12[13]CH8F3N2O+ 1 266.0622 -18.04
267.0542 C13H8F3NO2+ 1 267.0502 15.02
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
145.02 8052 116
146.0245 540 7
168.0614 6956 101
169.0647 656 9
190.0387 720 10
196.0557 6812 98
197.0572 852 12
198.049 596 8
217.049 9408 136
218.0523 1364 19
236.0475 616 8
237.0546 2280 33
238.0396 1532 22
245.0481 23984 348
246.0511 2476 35
247.0484 464 6
263.0577 752 10
264.0453 820 11
265.0531 68752 999
266.0574 6552 95
267.0542 512 7
//
