ACCESSION: MSBNK-Eawag-EQ368559
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3685
CH$NAME: Flunixine
CH$NAME: Banamine
CH$NAME: 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11F3N2O2
CH$EXACT_MASS: 296.07726
CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F
CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
CH$LINK: CAS
38677-85-9
CH$LINK: CHEBI
76138
CH$LINK: PUBCHEM
CID:38081
CH$LINK: INCHIKEY
NOOCSNJCXJYGPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34911
CH$LINK: COMPTOX
DTXSID4048565
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 295.0694
MS$FOCUSED_ION: PRECURSOR_M/Z 295.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$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$SPLASH: splash10-03dr-9600000000-c91aeffcb76d5deb5560
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.65
63.0114 C4HN- 1 63.0114 -0.76
63.024 C5H3- 1 63.024 -0.69
64.0192 C4H2N- 1 64.0193 -0.67
65.0144 C3HN2- 1 65.0145 -1.1
66.0348 C4H4N- 1 66.0349 -1.56
68.9959 CF3- 1 68.9958 1.47
73.0084 C6H- 1 73.0084 0.64
74.0037 C5N- 1 74.0036 0.78
86.0161 C7H2- 1 86.0162 -1.26
87.0113 C6HN- 1 87.0114 -2.04
87.024 C7H3- 1 87.024 -0.62
88.0192 C6H2N- 1 88.0193 -0.48
89.0144 C5HN2- 1 89.0145 -1.37
90.0349 C6H4N- 1 90.0349 0.08
91.03 C5H3N2- 1 91.0302 -1.67
93.0457 C5H5N2- 1 93.0458 -1.09
97.0083 C8H- 1 97.0084 -0.76
98.0036 C7N- 1 98.0036 -0.54
112.0193 C8H2N- 1 112.0193 0.6
113.0271 C8H3N- 1 113.0271 -0.33
114.0349 C8H4N- 1 114.0349 -0.2
115.0301 C7H3N2- 1 115.0302 -0.88
132.025 C8H3FN- 1 132.0255 -3.49
136.0188 C10H2N- 1 136.0193 -3.47
138.0348 C10H4N- 1 138.0349 -0.82
139.0301 C9H3N2- 1 139.0302 -0.73
161.0265 C12H3N- 1 161.0271 -3.65
162.0349 C12H4N- 1 162.0349 -0.33
163.0302 C11H3N2- 1 163.0302 0.24
165.0458 C11H5N2- 1 165.0458 -0.19
187.03 C13H3N2- 1 187.0302 -0.7
189.0457 C13H5N2- 1 189.0458 -0.8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
50.0035 1297674.9 999
63.0114 52056.3 40
63.024 150404.4 115
64.0192 963743.9 741
65.0144 145813.9 112
66.0348 131110.7 100
68.9959 38631.9 29
73.0084 294905 227
74.0037 915317.2 704
85.0083 120415.6016 92
86.0161 154221.9 118
87.0113 163804.1 126
87.024 38087.8 29
88.0192 442790.6 340
89.0144 200683.3 154
90.0349 62917.3 48
91.03 60909.4 46
93.0457 73653.3 56
97.0083 317073.8 244
98.0036 359444.5 276
112.0193 420218.1 323
113.0271 61380.5 47
114.0349 561995.1 432
115.0301 57304 44
132.025 77135.8 59
136.0188 64890 49
138.0348 673096.4 518
139.0301 470979.2 362
161.0265 40235 30
162.0349 425350.3 327
163.0302 471287.4 362
165.0458 205548.6 158
187.03 412580.8 317
189.0457 328312.5 252
//
