ACCESSION: MSBNK-Eawag-EQ365505
RECORD_TITLE: Azinphos-methyl; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0kdm-9600000000-c866e4588e54203e8154
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 2 50.0151 1.77
51.023 C4H3+ 2 51.0229 1.64
53.0387 C4H5+ 2 53.0386 1.57
55.0179 C3H3O+ 1 55.0178 1.07
59.9665 COS+ 1 59.9664 1.22
62.0185 C2H6S+ 1 62.0185 1.09
62.9995 CH4OP+ 1 62.9994 1.78
65.0386 C5H5+ 2 65.0386 0.21
67.0543 C5H7+ 2 67.0542 1.39
68.9972 C3HO2+ 1 68.9971 1.66
75.0229 C6H3+ 2 75.0229 0.05
76.0181 C5H2N+ 2 76.0182 -0.73
77.0386 C6H5+ 2 77.0386 0.3
78.0339 C5H4N+ 2 78.0338 0.83
78.0465 C6H6+ 2 78.0464 1.13
78.9944 CH4O2P+ 1 78.9943 0.73
81.0336 C5H5O+ 2 81.0335 1.34
81.0699 C6H9+ 2 81.0699 0.41
92.0257 C6H4O+ 2 92.0257 0.8
92.0496 C6H6N+ 2 92.0495 0.92
93.0101 C2H6O2P+ 1 93.01 1.48
94.0414 C6H6O+ 2 94.0413 0.78
95.0493 C6H7O+ 2 95.0491 1.14
96.0445 C5H6NO+ 2 96.0444 1.25
97.005 CH6O3P+ 1 97.0049 1.06
99.0439 C5H7O2+ 1 99.0441 -2.08
102.034 C7H4N+ 2 102.0338 1.42
104.0495 C7H6N+ 2 104.0495 0.71
105.0336 C7H5O+ 2 105.0335 1.23
105.0449 C6H5N2+ 2 105.0447 1.29
106.0418 C3H9NOP+ 2 106.0416 1.82
109.0108 C6H5S+ 2 109.0106 1.21
109.0649 C7H9O+ 2 109.0648 0.81
120.0446 C3H9N2OP+ 2 120.0447 -1.17
121.0109 C3H8NPS+ 2 121.011 -0.48
124.9823 C2H6O2PS+ 1 124.9821 1.89
127.0153 C2H8O4P+ 1 127.0155 -1.2
130.0401 C7H4N3+ 2 130.04 1.28
132.0445 C8H6NO+ 2 132.0444 0.68
135.044 C8H7O2+ 2 135.0441 -0.56
135.9979 C7H4OS+ 2 135.9977 0.9
137.0058 C3H8NOPS+ 2 137.0059 -0.75
142.9928 C2H8O3PS+ 1 142.9926 1.48
150.0551 C8H8NO2+ 2 150.055 0.9
151.9928 C3H7NO2PS+ 2 151.993 -0.94
157.0086 C3H10O3PS+ 1 157.0083 2.18
167.0162 C8H7O2S+ 2 167.0161 0.5
167.97 C3H7NOPS2+ 2 167.9701 -0.65
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
50.0152 32248.9 59
51.023 125665 231
53.0387 153385.5 282
55.0179 10472.3 19
59.9665 8199.7 15
62.0185 38980.3 71
62.9995 6804.3 12
65.0386 1633.8 3
67.0543 11685.6 21
68.9972 1401.4 2
75.0229 14428.1 26
76.0181 1647.3 3
77.0386 228237.3 419
78.0339 7542.1 13
78.0465 1123.1 2
78.9944 326676.9 600
81.0336 17521.4 32
81.0699 1782.5 3
92.0257 6456.1 11
92.0496 2284.5 4
93.0101 20514.5 37
94.0414 7006.6 12
95.0493 543134 999
96.0445 10295.1 18
97.005 5211.5 9
99.0439 1077.4 1
102.034 31123.6 57
104.0495 105707.1 194
105.0336 130363.2 239
105.0449 349640.9 643
106.0418 1420.8 2
109.0108 13986.3 25
109.0649 2050.8 3
120.0446 15582.3 28
121.0109 1132.2 2
124.9823 29638.6 54
127.0153 1210.7 2
130.0401 86395.2 158
132.0445 22532.2 41
135.044 4162.7 7
135.9979 4053.2 7
137.0058 23260.7 42
142.9928 309343.1 568
150.0551 1627 2
151.9928 49586.1 91
157.0086 5642.9 10
167.0162 13970.1 25
167.97 16456.6 30
//
