ACCESSION: MSBNK-Eawag-EQ365503
RECORD_TITLE: Azinphos-methyl; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3655
CH$NAME: Azinphos-methyl
CH$NAME: Azinphosmethyl
CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12N3O3PS2
CH$EXACT_MASS: 317.00577
CH$SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1
CH$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: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 318.0126
MS$FOCUSED_ION: PRECURSOR_M/Z 318.013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0006-1900000000-4f6e8b44b6f7880dcaf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0229 C4H3+ 1 51.0229 -0.52
53.0386 C4H5+ 2 53.0386 1.38
55.0179 C3H3O+ 1 55.0178 0.34
62.0185 C2H6S+ 1 62.0185 0.6
62.9995 CH4OP+ 1 62.9994 0.99
67.0543 C5H7+ 2 67.0542 1.24
77.0386 C6H5+ 2 77.0386 0.17
78.0339 C5H4N+ 2 78.0338 1.08
78.9944 CH4O2P+ 1 78.9943 0.6
81.0335 C5H5O+ 2 81.0335 -0.14
93.0101 C2H6O2P+ 1 93.01 1.26
94.0415 C6H6O+ 2 94.0413 1.53
95.0493 C6H7O+ 2 95.0491 1.14
96.0447 CH9N2OP+ 2 96.0447 -0.53
102.0337 C7H4N+ 2 102.0338 -1.13
104.0496 C7H6N+ 2 104.0495 0.91
105.0336 C7H5O+ 2 105.0335 1.23
105.0448 C6H5N2+ 2 105.0447 1
120.0446 C3H9N2OP+ 2 120.0447 -1.17
122.06 C7H8NO+ 2 122.06 -0.33
124.9822 C2H6O2PS+ 1 124.9821 1.33
127.0157 C2H8O4P+ 1 127.0155 1.88
130.0401 C7H4N3+ 2 130.04 1.28
132.0445 C8H6NO+ 2 132.0444 1.13
135.0441 C8H7O2+ 2 135.0441 0.47
137.0056 C7H5OS+ 2 137.0056 0.57
142.9928 C2H8O3PS+ 1 142.9926 1.41
144.997 H7N3O2S2+ 1 144.9974 -2.9
148.0218 C4H9N2PS+ 3 148.0219 -0.45
150.0551 C4H11N2O2P+ 2 150.0553 -0.9
151.9929 C3H7NO2PS+ 2 151.993 -0.61
157.0085 C3H10O3PS+ 1 157.0083 1.09
164.071 C5H13N2O2P+ 2 164.0709 0.45
167.0163 C4H10NO2PS+ 2 167.0164 -0.76
167.9701 C3H7NOPS2+ 2 167.9701 -0.23
170.9704 C3H8O2PS2+ 1 170.9698 3.6
182.9936 C4H10NOPS2+ 2 182.9936 -0.13
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0151 4505.1 3
51.0229 12316.9 9
53.0386 88015.6 69
55.0179 6190.1 4
62.0185 20044 15
62.9995 4246 3
67.0543 4491.3 3
77.0386 62471 49
78.0339 1530.6 1
78.9944 134590.8 106
81.0335 10076.9 7
93.0101 19895.5 15
94.0415 6851.7 5
95.0493 312863 248
96.0447 4179.2 3
102.0337 2156.4 1
104.0496 424696.3 337
105.0336 409326.1 324
105.0448 182796.9 145
120.0446 19989.6 15
122.06 1524.7 1
124.9822 174087.9 138
127.0157 3914.4 3
130.0401 56338 44
132.0445 481255.9 382
135.0441 13761.8 10
137.0056 19512.1 15
142.9928 1258439.8 999
144.997 1548.6 1
148.0218 9272.2 7
150.0551 64970.7 51
151.9929 6724.7 5
157.0085 23133 18
164.071 4914.6 3
167.0163 153466.8 121
167.9701 10580.7 8
170.9704 1289.9 1
182.9936 31721.8 25
//
