ACCESSION: MSBNK-Eawag-EQ365409
RECORD_TITLE: Azinphos-ethyl; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0udi-9000000000-4eaf801edee378341b22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 2 50.0151 1.77
51.023 C4H3+ 2 51.0229 1.64
52.0182 C3H2N+ 1 52.0182 1.24
52.0308 C4H4+ 2 52.0308 1.51
53.0023 C3HO+ 1 53.0022 1.68
53.0387 C4H5+ 2 53.0386 1.76
53.9975 C2NO+ 1 53.9974 1.48
57.9872 C2H2S+ 1 57.9872 0.99
59.9666 COS+ 1 59.9664 2.38
62.0151 C5H2+ 2 62.0151 0.62
62.9453 PS+ 1 62.9453 0.89
63.023 C5H3+ 2 63.0229 1.17
64.0307 C5H4+ 1 64.0308 -1.43
64.9788 H2O2P+ 1 64.9787 0.89
65.0386 C5H5+ 2 65.0386 0.82
66.0101 C4H2O+ 2 66.01 1.12
66.0464 C5H6+ 2 66.0464 -0.02
68.9794 C3HS+ 1 68.9793 0.47
74.0151 C6H2+ 2 74.0151 0.25
75.023 C6H3+ 2 75.0229 0.45
76.0182 C5H2N+ 2 76.0182 0.19
76.0307 C6H4+ 2 76.0308 -0.02
77.0386 C6H5+ 2 77.0386 0.17
78.9403 OPS+ 1 78.9402 0.65
78.9943 CH4O2P+ 1 78.9943 -0.92
81.9872 C4H2S+ 2 81.9872 -0.03
82.9894 H4O3P+ 1 82.9893 1.24
95.0492 C6H7O+ 2 95.0491 0.93
96.951 H2O2PS+ 1 96.9508 1.93
98.9843 H4O4P+ 1 98.9842 1.7
105.0448 C6H5N2+ 2 105.0447 0.91
114.9614 H4O3PS+ 1 114.9613 0.97
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
50.0152 394365.5 628
51.023 627071.1 999
52.0182 11257.9 17
52.0308 8944.7 14
53.0023 22019.9 35
53.0387 15433.3 24
53.9975 1698 2
57.9872 3729 5
59.9666 2133 3
62.0151 10147.6 16
62.9453 17705.3 28
63.023 28814.3 45
64.0307 1853.3 2
64.9788 391539.5 623
65.0386 99326.5 158
66.0101 14872.4 23
66.0464 1926.1 3
68.9794 116810.4 186
74.0151 64053.7 102
75.023 42793.2 68
76.0182 23792.2 37
76.0307 9809.8 15
77.0386 41145.2 65
78.9403 49810.5 79
78.9943 3076.6 4
81.9872 20822 33
82.9894 2013.3 3
95.0492 47813.5 76
96.951 13446.2 21
98.9843 18370.1 29
105.0448 34579.1 55
114.9614 101766.6 162
//
