ACCESSION: MSBNK-KWR-KW105704
RECORD_TITLE: 2`,6`-difluoro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfoanilide; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1057
CH$NAME: 2`,6`-difluoro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfoanilide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H9F2N5O2S
CH$EXACT_MASS: 325.0445
CH$SMILES: N1(C=C2)N=C(N=C1N=C2C)S(=O)(NC(=C(F)C=C1)C(F)=C1)=O
CH$IUPAC: InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3
CH$LINK: CAS
98967-40-9
CH$LINK: CHEBI
82011
CH$LINK: KEGG
C18852
CH$LINK: PUBCHEM
CID:91759
CH$LINK: INCHIKEY
RXCPQSJAVKGONC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82857
CH$LINK: COMPTOX
DTXSID4032615
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 65 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.526 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.0512
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0518
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-01r6-0950000000-a3f929817344d6b179ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0804 FH9N4+ 2 84.0806 -2.2
108.0242 CH2F2N4+ 3 108.0242 -0.39
128.0304 C6H4F2N+ 2 128.0306 -1.61
129.0382 C3H10FO2S+ 2 129.038 1.69
131.0366 C8H5NO+ 2 131.0366 0.54
134.0587 C6H6N4+ 1 134.0587 0.02
135.0664 C6H7N4+ 1 135.0665 -0.64
144.0253 C6H4F2NO+ 1 144.0255 -1.51
145.0331 C6H5F2NO+ 1 145.0334 -1.58
151.0612 C6H7N4O+ 1 151.0614 -1.25
160.9873 C6H3F2OS+ 1 160.9867 3.45
182.0253 C6H6N4OS+ 1 182.0257 -1.94
183.0331 C6H7N4OS+ 1 183.0335 -2.17
191.9921 C6H4F2NO2S+ 3 191.9925 -2.19
197.0124 C6H5N4O2S+ 2 197.0128 -1.86
215.0231 C12HN5+ 2 215.0226 1.9
242.0831 C12H9FN5+ 1 242.0836 -2.4
258.0779 C12H9FN5O+ 1 258.0786 -2.77
262.0892 C12H10F2N5+ 1 262.0899 -2.58
306.0448 C12H9FN5O2S+ 1 306.0456 -2.45
308.041 C12H8F2N5OS+ 1 308.0412 -0.74
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
84.0804 22979 3
108.0242 141254.2 23
128.0304 1403430.6 228
129.0382 2864215.2 466
131.0366 26134.1 4
134.0587 54298.3 8
135.0664 109961.3 17
144.0253 1774984.9 289
145.0331 152926.7 24
151.0612 31324.6 5
160.9873 26053.8 4
182.0253 1214507.6 197
183.0331 255478.7 41
191.9921 4335493.5 706
197.0124 275846.9 44
215.0231 62433.9 10
242.0831 1487559.8 242
258.0779 85826.6 13
262.0892 6131605 999
306.0448 270713 44
308.041 61718.6 10
//
