ACCESSION: MSBNK-Eawag-EQ365408
RECORD_TITLE: Azinphos-ethyl; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0w29-9100000000-9bb29e82ed932a806be3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 2 50.0151 1.77
51.023 C4H3+ 2 51.0229 1.83
52.0183 C3H2N+ 1 52.0182 2.2
52.0308 C4H4+ 2 52.0308 1.7
53.0023 C3HO+ 1 53.0022 1.68
53.0386 C4H5+ 2 53.0386 1.38
53.9975 C2NO+ 1 53.9974 1.11
55.0179 C3H3O+ 1 55.0178 0.89
57.9872 C2H2S+ 1 57.9872 0.99
59.9665 COS+ 1 59.9664 0.55
62.0151 C5H2+ 1 62.0151 -0.67
62.9454 PS+ 1 62.9453 1.68
63.023 C5H3+ 2 63.0229 1.32
64.0309 C5H4+ 2 64.0308 2.16
64.9788 H2O2P+ 1 64.9787 1.04
65.0387 C5H5+ 2 65.0386 1.13
66.0101 C4H2O+ 2 66.01 2.03
66.0465 C5H6+ 2 66.0464 1.34
68.9794 C3HS+ 1 68.9793 0.76
74.0151 C6H2+ 2 74.0151 0.25
75.0229 C6H3+ 2 75.0229 0.31
76.0182 C5H2N+ 2 76.0182 0.19
76.0308 C6H4+ 2 76.0308 1.03
77.0386 C6H5+ 2 77.0386 0.17
78.0339 C5H4N+ 2 78.0338 0.57
78.0465 C6H6+ 2 78.0464 0.88
78.9403 OPS+ 1 78.9402 0.65
78.9944 CH4O2P+ 1 78.9943 0.73
81.0336 C5H5O+ 2 81.0335 1.47
81.9872 C4H2S+ 2 81.9872 0.82
82.995 C4H3S+ 2 82.995 0.39
91.0543 C7H7+ 2 91.0542 1.14
95.0492 C6H7O+ 2 95.0491 1.04
96.0445 C5H6NO+ 2 96.0444 1.25
96.9509 H2O2PS+ 1 96.9508 1.41
98.9843 H4O4P+ 1 98.9842 0.99
102.0339 C7H4N+ 2 102.0338 0.83
104.0496 C7H6N+ 2 104.0495 0.81
105.0449 C6H5N2+ 2 105.0447 1.29
108.0029 C6H4S+ 2 108.0028 0.53
109.0108 C6H5S+ 2 109.0106 1.12
114.9615 H4O3PS+ 1 114.9613 1.15
121.0107 C7H5S+ 2 121.0106 0.76
128.9772 CH6O3PS+ 1 128.977 1.95
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
50.0152 332888.6 399
51.023 831721.4 999
52.0183 4018 4
52.0308 8242.2 9
53.0023 20190.8 24
53.0386 47458.4 57
53.9975 1974 2
55.0179 2724.1 3
57.9872 3656.8 4
59.9665 1924.3 2
62.0151 6389.9 7
62.9454 10256.3 12
63.023 26814.5 32
64.0309 3317.8 3
64.9788 645210.6 774
65.0387 291975 350
66.0101 8741 10
66.0465 2262.4 2
68.9794 116886.9 140
74.0151 48366.3 58
75.0229 72151.1 86
76.0182 33054.1 39
76.0308 6940.4 8
77.0386 106007.2 127
78.0339 2912.3 3
78.0465 4202.4 5
78.9403 94413.2 113
78.9944 8466.1 10
81.0336 3764.5 4
81.9872 20227.8 24
82.995 4169.6 5
91.0543 1979.6 2
95.0492 125019.5 150
96.0445 2417.1 2
96.9509 46769.2 56
98.9843 21117.6 25
102.0339 8289.6 9
104.0496 23805 28
105.0449 85923.1 103
108.0029 38797.1 46
109.0108 43607.4 52
114.9615 362743.9 435
121.0107 1713.1 2
128.9772 8335.1 10
//
