ACCESSION: MSBNK-Athens_Univ-AU260106
RECORD_TITLE: Azinphos methyl; LC-ESI-QTOF; MS2; CE: Ramp 22.0-32.9 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2601
CH$NAME: Azinphos methyl
CH$NAME: Azinphos-methyl
CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12N3O3PS2
CH$EXACT_MASS: 317.0057699
CH$SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O
CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
CH$LINK: CAS
86-50-0
CH$LINK: CHEBI
2953
CH$LINK: KEGG
C11018
CH$LINK: PUBCHEM
CID:2268
CH$LINK: INCHIKEY
CJJOSEISRRTUQB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2181
CH$LINK: COMPTOX
DTXSID3020122
AC$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 Ramp 22.0-32.9 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$CHROMATOGRAPHY: RETENTION_TIME 8.926 min
AC$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 318.0122
MS$FOCUSED_ION: PRECURSOR_M/Z 318.013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-001i-0900000000-37ba5d4ddea7b0f3af48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0224 C4H3+ 2 51.0229 -10.7
53.038 C4H5+ 2 53.0386 -10
77.038 C6H5+ 2 77.0386 -7.55
78.9941 CH4O2P+ 2 78.9943 -2.84
95.0493 C6H7O+ 4 95.0491 2.17
96.0526 C5[13]CH7O+ 1 96.053 -4.73
104.05 CH12O3S+ 3 104.0502 -2
105.0346 C7H5O+ 6 105.0335 10.61
105.0449 C6H5N2+ 4 105.0447 1.21
106.0374 C6[13]CH5O+ 1 106.0374 -0.1
106.0464 CH12O3[34]S+ 1 106.0465 -0.69
120.0437 C7H6NO+ 2 120.0444 -6.05
124.9814 C4HN2OS+ 5 124.9804 7.57
126.9763 C4HN2O[34]S+ 1 126.9768 -3.65
130.0389 C7H4N3+ 6 130.04 -8.09
132.0437 C8H6NO+ 4 132.0444 -5.6
133.0469 C7[13]CH6NO+ 1 133.0483 -10.35
134.0488 C6[13]C2H6NO+ 1 134.0516 -20.94
142.9918 C4H3N2O2S+ 8 142.991 5.47
143.9927 C3[13]CH3N2O2S+ 1 143.9949 -15.32
144.9876 C4H3N2O2[34]S+ 1 144.9873 1.89
150.0541 C8H8NO2+ 2 150.055 -5.62
151.057 C7[13]CH8NO2+ 1 151.0589 -12.36
160.0493 C7H13PS+ 4 160.047 14.52
161.0525 C6[13]CH13PS+ 1 161.0509 10.01
164.0696 C9H10NO2+ 2 164.0706 -5.9
167.0148 C6H5N3OS+ 7 167.0148 0.18
168.0185 C5[13]CH5N3OS+ 1 168.0187 -1.08
170.969 CH6N3OPS2+ 5 170.9684 3.17
182.9932 C8H7OS2+ 7 182.9933 -0.3
260.98 C9H10O3PS2+ 3 260.9803 -1.38
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
51.0224 1168 6
53.038 8972 50
77.038 6916 39
78.9941 1780 10
95.0493 18272 103
96.0526 968 5
104.05 22020 124
105.0346 17192 97
105.0449 12424 70
106.0374 1664 9
106.0464 1400 7
120.0437 10788 61
124.9814 15300 86
126.9763 992 5
130.0389 4956 28
132.0437 176040 999
133.0469 18416 104
134.0488 948 5
142.9918 49912 283
143.9927 1100 6
144.9876 1952 11
150.0541 59788 339
151.057 4976 28
160.0493 17996 102
161.0525 1352 7
164.0696 1684 9
167.0148 8864 50
168.0185 948 5
170.969 3668 20
182.9932 1680 9
260.98 1348 7
//
