ACCESSION: MSBNK-Eawag-EQ365406
RECORD_TITLE: Azinphos-ethyl; 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 3654
CH$NAME: Azinphos-ethyl
CH$NAME: Azinphos ethyl
CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H16N3O3PS2
CH$EXACT_MASS: 345.03707
CH$SMILES: CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1
CH$IUPAC: InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
CH$LINK: CAS
2642-71-9
CH$LINK: CHEBI
38587
CH$LINK: KEGG
C18644
CH$LINK: PUBCHEM
CID:17531
CH$LINK: INCHIKEY
RQVGAIADHNPSME-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16576
CH$LINK: COMPTOX
DTXSID5037498
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 346.0438
MS$FOCUSED_ION: PRECURSOR_M/Z 346.0443
MS$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: splash10-08fr-6900000000-eb8d36be6aca60e7abc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 2 50.0151 1.57
51.023 C4H3+ 2 51.0229 1.64
53.0386 C4H5+ 2 53.0386 1.38
55.0179 C3H3O+ 1 55.0178 0.52
59.9665 COS+ 1 59.9664 0.55
62.9453 PS+ 1 62.9453 -0.22
63.023 C5H3+ 2 63.0229 0.37
64.9788 H2O2P+ 1 64.9787 0.89
65.0386 C5H5+ 2 65.0386 0.82
67.0543 C5H7+ 2 67.0542 1.54
68.9794 C3HS+ 1 68.9793 0.18
75.0229 C6H3+ 2 75.0229 0.18
76.0182 C5H2N+ 2 76.0182 0.32
77.0386 C6H5+ 2 77.0386 0.17
78.0339 C5H4N+ 2 78.0338 0.44
78.0465 C6H6+ 2 78.0464 1.26
78.9402 OPS+ 1 78.9402 0.52
81.0335 C5H5O+ 2 81.0335 0.6
92.0257 C6H4O+ 2 92.0257 0.26
94.0414 C6H6O+ 2 94.0413 0.78
95.0492 C6H7O+ 2 95.0491 1.04
96.0444 C5H6NO+ 2 96.0444 0.41
96.9509 H2O2PS+ 1 96.9508 1.41
97.0108 CH8NPS+ 2 97.011 -1.43
98.9842 H4O4P+ 1 98.9842 0.39
102.0339 C7H4N+ 2 102.0338 0.73
103.0543 C8H7+ 2 103.0542 0.91
104.0496 C7H6N+ 2 104.0495 0.91
105.0336 C7H5O+ 2 105.0335 1.23
105.0449 C6H5N2+ 2 105.0447 1.29
108.0029 C6H4S+ 2 108.0028 0.72
109.0108 C6H5S+ 2 109.0106 1.31
110.9667 CH4O2PS+ 1 110.9664 2.13
114.9615 H4O3PS+ 1 114.9613 1.15
120.0444 C7H6NO+ 2 120.0444 -0.09
121.0106 C7H5S+ 2 121.0106 -0.39
121.0282 C7H5O2+ 2 121.0284 -1.78
128.9772 CH6O3PS+ 1 128.977 1.49
130.0401 C7H4N3+ 2 130.04 1.28
132.0445 C8H6NO+ 2 132.0444 0.83
132.972 H6O4PS+ 1 132.9719 0.96
135.998 C3H7NOPS+ 2 135.998 -0.57
136.0217 C3H9N2PS+ 3 136.0219 -1.08
137.0057 C3H8NOPS+ 2 137.0059 -0.97
142.9385 CH4O2PS2+ 1 142.9385 0.46
153.0008 C3H8NO2PS+ 2 153.0008 -0.11
154.9715 C6H4OPS+ 1 154.9715 -0.12
170.9488 C6H4PS2+ 1 170.9487 1.14
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
50.0152 92489 55
51.023 345250.7 205
53.0386 178445.1 106
55.0179 10900.4 6
59.9665 2514.3 1
62.9453 1939 1
63.023 1957.2 1
64.9788 274951.3 163
65.0386 171874.8 102
67.0543 8000.8 4
68.9794 21010.2 12
75.0229 47609.6 28
76.0182 7801.4 4
77.0386 368072.1 218
78.0339 11331.3 6
78.0465 10355.8 6
78.9402 50626.7 30
81.0335 20837.9 12
92.0257 13433.8 7
94.0414 11066.9 6
95.0492 626489.8 372
96.0444 9396.7 5
96.9509 184209.3 109
97.0108 17447.3 10
98.9842 25673.8 15
102.0339 56535.2 33
103.0543 9274.7 5
104.0496 119372.2 70
105.0336 60040.9 35
105.0449 376529.2 223
108.0029 44007.1 26
109.0108 720033.9 428
110.9667 3049.9 1
114.9615 1679665.1 999
120.0444 20205.1 12
121.0106 4472.7 2
121.0282 2475.8 1
128.9772 22253.6 13
130.0401 77474.8 46
132.0445 9147.1 5
132.972 9394.7 5
135.998 47451.7 28
136.0217 2954.9 1
137.0057 173360.8 103
142.9385 16412.4 9
153.0008 17061.6 10
154.9715 9170.1 5
170.9488 11348.9 6
//
