ACCESSION: MSBNK-Eawag-EQ365506
RECORD_TITLE: Azinphos-methyl; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0kdj-9300000000-fcbcd29689bd230c9b9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 2 50.0151 1.97
51.023 C4H3+ 2 51.0229 1.83
52.0182 C3H2N+ 1 52.0182 0.86
53.0387 C4H5+ 2 53.0386 1.57
55.0179 C3H3O+ 1 55.0178 1.43
59.9665 COS+ 1 59.9664 1.22
62.0185 C2H6S+ 1 62.0185 0.93
62.9995 CH4OP+ 1 62.9994 1.3
63.023 C5H3+ 2 63.0229 1.96
64.0308 C5H4+ 2 64.0308 0.13
64.9787 H2O2P+ 1 64.9787 0.27
65.0386 C5H5+ 2 65.0386 0.67
67.0543 C5H7+ 2 67.0542 0.8
75.023 C6H3+ 2 75.0229 0.45
76.0182 C5H2N+ 2 76.0182 0.59
77.0386 C6H5+ 2 77.0386 0.43
78.0339 C5H4N+ 2 78.0338 0.44
78.0464 C6H6+ 2 78.0464 0.24
78.9944 CH4O2P+ 1 78.9943 0.86
81.0336 C5H5O+ 2 81.0335 1.47
92.0257 C6H4O+ 2 92.0257 0.15
92.037 C5H4N2+ 2 92.0369 1.09
93.0102 C2H6O2P+ 1 93.01 1.91
94.0414 C6H6O+ 2 94.0413 1.42
95.0493 C6H7O+ 2 95.0491 1.14
96.0028 C5H4S+ 2 96.0028 0.29
96.0445 C5H6NO+ 2 96.0444 0.83
97.0051 CH6O3P+ 1 97.0049 1.78
102.0339 C7H4N+ 2 102.0338 1.12
104.0496 C7H6N+ 2 104.0495 0.81
105.0336 C7H5O+ 2 105.0335 1.42
105.0449 C6H5N2+ 2 105.0447 1.29
109.0648 C7H9O+ 2 109.0648 0.45
120.0446 C3H9N2OP+ 2 120.0447 -1.17
121.0109 C3H8NPS+ 2 121.011 -0.4
124.9824 C2H6O2PS+ 1 124.9821 2.45
130.0402 C7H4N3+ 2 130.04 1.74
132.0445 C8H6NO+ 2 132.0444 0.6
135.998 C7H4OS+ 2 135.9977 2.15
137.0058 C3H8NOPS+ 2 137.0059 -0.68
142.9928 C2H8O3PS+ 1 142.9926 1.48
151.9928 C3H7NO2PS+ 2 151.993 -0.81
167.0162 C8H7O2S+ 2 167.0161 0.5
167.9698 C7H4OS2+ 2 167.9698 -0.11
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
50.0152 45387.5 116
51.023 218348.8 559
52.0182 922.1 2
53.0387 113264.7 290
55.0179 5367.8 13
59.9665 7738.9 19
62.0185 24422.8 62
62.9995 10828.5 27
63.023 856.8 2
64.0308 1742.5 4
64.9787 1078.6 2
65.0386 4518.3 11
67.0543 9358.6 23
75.023 31186.8 79
76.0182 7888.6 20
77.0386 225553.4 577
78.0339 7283.5 18
78.0464 3460.1 8
78.9944 207945.5 532
81.0336 13060.4 33
92.0257 8256.7 21
92.037 2214.2 5
93.0102 14519.4 37
94.0414 6693.2 17
95.0493 390133.3 999
96.0028 5517.9 14
96.0445 9673.8 24
97.0051 6967 17
102.0339 33587.7 86
104.0496 50468.6 129
105.0336 37628.8 96
105.0449 242185.1 620
109.0648 1044.9 2
120.0446 10974.3 28
121.0109 1456.1 3
124.9824 7687.5 19
130.0402 48575.5 124
132.0445 5751.7 14
135.998 1447.3 3
137.0058 8431 21
142.9928 101233.8 259
151.9928 36346.3 93
167.0162 1968.2 5
167.9698 6672.1 17
//
