ACCESSION: MSBNK-Eawag-EQ365401
RECORD_TITLE: Azinphos-ethyl; LC-ESI-QFT; MS2; CE: 15; 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 15 (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: splash10-03e9-0940000000-ea77e4d6bf538e8bfabd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.87
64.9786 H2O2P+ 1 64.9787 -2.04
75.0263 C3H7S+ 1 75.0263 -0.24
77.0385 C6H5+ 1 77.0386 -1.51
96.9506 H2O2PS+ 1 96.9508 -1.68
104.0496 C7H6N+ 2 104.0495 1
105.0336 C7H5O+ 2 105.0335 1.23
109.9825 CH5NOPS+ 2 109.9824 0.84
114.9614 H4O3PS+ 1 114.9613 0.97
120.0447 C3H9N2OP+ 2 120.0447 -0.42
124.9821 C2H6O2PS+ 1 124.9821 0.45
126.9435 CH4OPS2+ 1 126.9436 -0.31
128.977 CH6O3PS+ 1 128.977 0.17
132.0445 C8H6NO+ 2 132.0444 1.06
135.9976 C7H4OS+ 2 135.9977 -1.23
136.022 C3H9N2PS+ 3 136.0219 0.9
137.0056 C7H5OS+ 2 137.0056 0.57
138.0138 C3H9NOPS+ 2 138.0137 0.81
142.9387 CH4O2PS2+ 1 142.9385 1.23
148.0217 C8H6NS+ 3 148.0215 0.77
150.0551 C4H11N2O2P+ 2 150.0553 -0.97
152.9829 C3H8NPS2+ 2 152.983 -0.98
153.0135 C4H10O2PS+ 1 153.0134 0.89
160.0507 C8H6N3O+ 2 160.0505 1.2
164.0706 C9H10NO2+ 2 164.0706 0.03
166.0323 C4H11N2OPS+ 2 166.0324 -0.73
170.9699 C3H8O2PS2+ 1 170.9698 0.91
171.0241 C4H12O3PS+ 2 171.0239 0.89
197.009 C9H9OS2+ 2 197.0089 0.49
216.9719 C7H6O4PS+ 2 216.9719 0.13
232.9493 C7H6O3PS2+ 1 232.949 1.25
260.9807 C9H10O3PS2+ 1 260.9803 1.19
261.9759 C8H9NO3PS2+ 2 261.9756 1.08
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
51.0228 1789.3 1
64.9786 3363.9 2
75.0263 8724.9 6
77.0385 8570 6
96.9506 24592 18
104.0496 25238.5 19
105.0336 40458.5 31
109.9825 1876.3 1
114.9614 506373.2 390
120.0447 3602 2
124.9821 52256 40
126.9435 11230.6 8
128.977 21685.3 16
132.0445 1293833 999
135.9976 3088.6 2
136.022 15038.5 11
137.0056 153490.3 118
138.0138 30611.9 23
142.9387 390585 301
148.0217 76388.3 58
150.0551 118066.6 91
152.9829 12236.5 9
153.0135 229938.6 177
160.0507 795983.5 614
164.0706 11196.8 8
166.0323 173521.5 133
170.9699 718810.4 555
171.0241 450585.7 347
197.009 4263 3
199.0013 200993.4531 155
216.9719 12062.2 9
232.9493 1009545 779
260.9807 1060373.2 818
261.9759 99609.4 76
289.0119 282399.2813 218
//
