ACCESSION: MSBNK-Athens_Univ-AU206503
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.10
AUTHORS: Nikiforos Alygizakis, 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 2065
CH$NAME: Metribuzin-desamino
CH$NAME: Deaminated sencor
CH$NAME: 6-tert-butyl-3-methylsulfanyl-2H-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H13N3OS
CH$EXACT_MASS: 199.077933
CH$SMILES: CSC1=NC(=O)C(=NN1)C(C)(C)C
CH$IUPAC: InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)
CH$LINK: CAS
35045-02-4
CH$LINK: INCHIKEY
MIWRSUQXSCLDNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33978
CH$LINK: COMPTOX
DTXSID0052839
CH$LINK: PUBCHEM
CID:135502804
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 200.0846
MS$FOCUSED_ION: PRECURSOR_M/Z 200.0852
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0ab9-0900000000-c4fdc95e8864f277bf34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0271 C3H6N3S+ 3 116.0277 -5.18
117.0291 C2[13]CH6N3S+ 1 117.0292 -0.85
124.0859 C6H10N3+ 2 124.0869 -8.31
126.1013 C6H12N3+ 2 126.1026 -10.04
127.0856 C6H11N2O+ 1 127.0866 -8.12
130.0426 C4H8N3S+ 3 130.0433 -6.1
131.044 C2H5N5O2+ 1 131.0438 1.71
132.0372 C4H8N2OS+ 1 132.0352 15.28
138.0647 C6H8N3O+ 1 138.0662 -10.84
139.0733 C6H9N3O+ 1 139.074 -4.86
140.0401 C6H8N2S+ 1 140.0403 -1.49
141.0339 C5H7N3S+ 3 141.0355 -11.44
142.0423 C5H8N3S+ 3 142.0433 -7.64
143.0446 C4[13]CH8N3S+ 1 143.0454 -5.59
144.0212 C4H6N3OS+ 2 144.0226 -10.12
144.038 C5H8N2OS+ 1 144.0352 19.45
155.0625 C7H11N2S+ 1 155.0637 -8.3
156.0576 C6H10N3S+ 2 156.059 -9.03
157.0655 C6H11N3S+ 2 157.0668 -8.42
158.0566 C8H6N4+ 1 158.0587 -13.43
158.0686 C5[13]CH11N3S+ 1 158.069 -2.53
159.0609 C6H11N3[34]S+ 1 159.0626 -10.69
170.0371 C6H8N3OS+ 1 170.0383 -7.04
172.0893 C7H14N3S+ 1 172.0903 -5.89
173.0916 C6[13]CH14N3S+ 1 173.0927 -6.36
174.085 C7H14N3[34]S+ 1 174.0868 -10.34
185.0614 C7H11N3OS+ 1 185.0617 -2.07
200.0842 C8H14N3OS+ 1 200.0852 -5.08
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
116.0271 16916 254
117.0291 672 10
124.0859 668 10
126.1013 764 11
127.0856 400 6
130.0426 3832 57
131.044 380 5
132.0372 380 5
138.0647 508 7
139.0733 464 6
140.0401 364 5
141.0339 1056 15
142.0423 28252 425
143.0446 1856 27
144.0212 1112 16
144.038 1096 16
155.0625 356 5
156.0576 31064 467
157.0655 58156 875
158.0566 1168 17
158.0686 4668 70
159.0609 2348 35
170.0371 2708 40
172.0893 66340 999
173.0916 6960 104
174.085 2684 40
185.0614 1964 29
200.0842 11336 170
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