ACCESSION: MSBNK-Athens_Univ-AU206504
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.1 min
AC$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 200.0847
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: splash10-0a4l-0900000000-ceac6a99878b6fd222ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0197 C3H5N3S+ 3 115.0199 -1.55
116.0273 C3H6N3S+ 3 116.0277 -3.46
117.0291 C2[13]CH6N3S+ 1 117.0292 -0.85
127.0195 C4H5N3S+ 2 127.0199 -2.87
128.0286 C6H8OS+ 2 128.029 -3.11
130.0413 C7H4N3+ 2 130.04 10.17
140.0271 C5H6N3S+ 3 140.0277 -4.32
141.0348 C5H7N3S+ 3 141.0355 -5.31
142.0423 C5H8N3S+ 3 142.0433 -7.24
143.0454 C4[13]CH8N3S+ 1 143.0472 -12.89
156.0579 C6H10N3S+ 2 156.059 -6.78
157.0654 C6H11N3S+ 2 157.0668 -8.89
158.0535 C6H10N3[34]S+ 1 158.0553 -11.9
158.0683 C4H8N5O2+ 2 158.0673 6.85
159.0621 C6H11N2OS+ 1 159.0587 21.87
170.0375 C6H8N3OS+ 1 170.0383 -4.58
172.0892 C7H14N3S+ 1 172.0903 -6.09
173.0938 C6[13]CH14N3S+ 1 173.0927 6.35
185.059 C7H11N3OS+ 1 185.0617 -14.61
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
115.0197 336 8
116.0273 4032 106
117.0291 364 9
127.0195 1044 27
128.0286 304 8
130.0413 916 24
140.0271 548 14
141.0348 2404 63
142.0423 35156 929
143.0454 2276 60
156.0579 37780 999
157.0654 16640 440
158.0535 1532 40
158.0683 1480 39
159.0621 416 11
170.0375 1152 30
172.0892 5468 144
173.0938 472 12
185.059 368 9
//
