ACCESSION: MSBNK-KWR-KW105703
RECORD_TITLE: 2`,6`-difluoro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfoanilide; LC-ESI-ITFT; MS2; CE: 35 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 35 eV FT-MS II
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: splash10-01r6-0940000000-6bac8e020dc6ddf96453
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0243 CH2F2N4+ 3 108.0242 0.53
128.0305 C6H4F2N+ 2 128.0306 -1.37
129.0383 C6H5F2N+ 2 129.0385 -1.58
133.0487 C6H10FS+ 1 133.0482 4.21
134.0585 C6H6N4+ 1 134.0587 -1.46
135.0662 C6H7N4+ 1 135.0665 -2.33
144.0254 C6H4F2NO+ 1 144.0255 -1.19
145.0331 C6H5F2NO+ 1 145.0334 -2.11
153.0226 C5H5N4S+ 3 153.0229 -2.16
182.0254 C6H6N4OS+ 1 182.0257 -1.78
183.0331 C6H7N4OS+ 1 183.0335 -2
191.9922 C6H4F2NO2S+ 2 191.9925 -1.88
197.0124 C6H5N4O2S+ 2 197.0128 -1.71
200.0614 C11H7FN3+ 1 200.0619 -2.18
215.0229 C12HN5+ 2 215.0226 1.2
242.0832 C12H9FN5+ 1 242.0836 -2.02
258.0776 C12H9FN5O+ 1 258.0786 -3.71
262.0893 C12H10F2N5+ 1 262.0899 -2.23
286.0382 C12H8N5O2S+ 1 286.0393 -4
306.0451 C12H9FN5O2S+ 1 306.0456 -1.45
308.04 C12H8F2N5OS+ 1 308.0412 -3.81
326.0509 C12H10F2N5O2S+ 1 326.0518 -2.59
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
108.0243 77930.6 12
128.0305 1493613.9 242
129.0383 3476455.2 564
133.0487 34198.3 5
134.0585 50854 8
135.0662 94577.2 15
144.0254 1932275 313
145.0331 191951.3 31
153.0226 53127.2 8
182.0254 1336628.1 217
183.0331 311207.4 50
191.9922 4889522.5 794
197.0124 297429.2 48
200.0614 35659.9 5
215.0229 71437.9 11
242.0832 1540867.8 250
258.0776 55251.1 8
262.0893 6148653 999
286.0382 54662.3 8
306.0451 259598.8 42
308.04 31828.1 5
326.0509 38922.5 6
//
