ACCESSION: MSBNK-Eawag-EQ365405
RECORD_TITLE: Azinphos-ethyl; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 11.4 min
AC$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: splash10-08fs-4900000000-d02ced86d836930fc798
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 2 51.0229 1.44
53.0386 C4H5+ 2 53.0386 1.38
55.0179 C3H3O+ 1 55.0178 0.34
59.9663 COS+ 1 59.9664 -1.45
64.9788 H2O2P+ 1 64.9787 0.89
65.0387 C5H5+ 2 65.0386 1.13
67.0543 C5H7+ 2 67.0542 0.5
68.9794 C3HS+ 1 68.9793 0.47
75.0229 C6H3+ 2 75.0229 0.05
77.0386 C6H5+ 2 77.0386 0.17
78.0338 C5H4N+ 2 78.0338 0.06
78.0464 C6H6+ 2 78.0464 0.62
78.9402 OPS+ 1 78.9402 0.14
81.0336 C5H5O+ 2 81.0335 1.1
92.0258 C6H4O+ 2 92.0257 1.56
94.0415 C6H6O+ 2 94.0413 1.53
95.0492 C6H7O+ 2 95.0491 0.93
96.0444 C5H6NO+ 2 96.0444 0.31
96.9509 H2O2PS+ 1 96.9508 1.31
98.9842 H4O4P+ 1 98.9842 0.49
102.0339 C7H4N+ 2 102.0338 0.93
103.0543 C8H7+ 2 103.0542 1.2
104.0495 C7H6N+ 2 104.0495 0.62
105.0336 C7H5O+ 2 105.0335 1.13
105.0448 C6H5N2+ 2 105.0447 1.1
108.003 C6H4S+ 2 108.0028 1.37
109.0108 C6H5S+ 2 109.0106 1.12
110.9667 CH4O2PS+ 1 110.9664 2.22
114.9614 H4O3PS+ 1 114.9613 1.06
120.0444 C7H6NO+ 2 120.0444 0.08
121.0107 C7H5S+ 2 121.0106 0.27
126.9437 CH4OPS2+ 1 126.9436 0.63
128.9771 CH6O3PS+ 1 128.977 0.79
130.0401 C7H4N3+ 2 130.04 1.05
132.972 H6O4PS+ 1 132.9719 0.73
135.9979 C7H4OS+ 2 135.9977 0.98
137.0057 C3H8NOPS+ 2 137.0059 -1.12
142.9387 CH4O2PS2+ 1 142.9385 1.51
148.0218 C4H9N2PS+ 3 148.0219 -0.66
150.0552 C4H11N2O2P+ 2 150.0553 -0.57
152.9829 C3H8NPS2+ 2 152.983 -0.78
153.0006 C7H5O2S+ 2 153.0005 0.74
154.9718 C6H4OPS+ 1 154.9715 2.07
167.97 C3H7NOPS2+ 2 167.9701 -0.77
168.9778 C3H8NOPS2+ 2 168.9779 -0.73
170.9488 C6H4PS2+ 1 170.9487 0.61
172.9825 C6H6O2PS+ 1 172.9821 2.75
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
50.0152 35585 20
51.023 142660.3 82
53.0386 193192.5 111
55.0179 13342.4 7
59.9663 1962.2 1
64.9788 96579.4 55
65.0387 44396.6 25
67.0543 10460 6
68.9794 3604.2 2
75.0229 23942.4 13
77.0386 314314.3 181
78.0338 11494.8 6
78.0464 3913.5 2
78.9402 30443.1 17
81.0336 24638.3 14
92.0258 8870 5
94.0415 10332.7 5
95.0492 683160.1 395
96.0444 12598.9 7
96.9509 219192 126
98.9842 16158.3 9
102.0339 40658.4 23
103.0543 9102.7 5
104.0495 174855.9 101
105.0336 177042.3 102
105.0448 400324 231
108.003 16549.1 9
109.0108 636831.7 368
110.9667 3635.8 2
114.9614 1725661.2 999
120.0444 25327.8 14
121.0107 10096.1 5
126.9437 2737.4 1
128.9771 26265 15
130.0401 96492.7 55
132.972 11483.4 6
135.9979 43495.7 25
137.0057 471504.7 272
142.9387 57521 33
148.0218 2927.9 1
150.0552 2627.1 1
152.9829 23228.7 13
153.0006 43260.6 25
154.9718 19728.7 11
167.97 4018.9 2
168.9778 3733.1 2
170.9488 20312.9 11
172.9825 3332.4 1
//
