ACCESSION: MSBNK-Eawag-EQ365502
RECORD_TITLE: Azinphos-methyl; LC-ESI-QFT; MS2; CE: 30; 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 3655
CH$NAME: Azinphos-methyl
CH$NAME: Azinphosmethyl
CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12N3O3PS2
CH$EXACT_MASS: 317.00577
CH$SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1
CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
CH$LINK: CAS
86-50-0
CH$LINK: CHEBI
2953
CH$LINK: KEGG
C11018
CH$LINK: PUBCHEM
CID:2268
CH$LINK: INCHIKEY
CJJOSEISRRTUQB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2181
CH$LINK: COMPTOX
DTXSID3020122
AC$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 30 (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$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 318.0126
MS$FOCUSED_ION: PRECURSOR_M/Z 318.013
MS$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: splash10-000x-0900000000-a51b01bd656d9f20c8f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.3
53.0386 C4H5+ 2 53.0386 1.2
62.0186 C2H6S+ 1 62.0185 1.41
77.0385 C6H5+ 1 77.0386 -1.25
78.9943 CH4O2P+ 1 78.9943 -0.28
81.0336 C5H5O+ 2 81.0335 1.59
93.0101 C2H6O2P+ 1 93.01 1.48
95.0492 C6H7O+ 2 95.0491 0.83
99.0442 C5H7O2+ 2 99.0441 1.86
104.0495 C7H6N+ 2 104.0495 0.62
105.0336 C7H5O+ 2 105.0335 0.94
105.0448 C6H5N2+ 2 105.0447 0.81
110.9663 CH4O2PS+ 1 110.9664 -0.93
120.0446 C3H9N2OP+ 2 120.0447 -1.17
124.9822 C2H6O2PS+ 1 124.9821 1.25
130.0402 C7H4N3+ 2 130.04 1.66
132.0445 C8H6NO+ 2 132.0444 0.91
135.0442 C8H7O2+ 2 135.0441 0.85
137.0057 C3H8NOPS+ 2 137.0059 -1.12
142.9928 C2H8O3PS+ 1 142.9926 1.2
144.9968 H7N3O2S2+ 1 144.9974 -3.93
150.0551 C4H11N2O2P+ 2 150.0553 -0.9
152.983 C3H8NPS2+ 2 152.983 0
157.0084 C3H10O3PS+ 1 157.0083 0.9
160.0506 C8H6N3O+ 1 160.0505 0.7
164.0708 C5H13N2O2P+ 2 164.0709 -0.77
167.0163 C4H10NO2PS+ 2 167.0164 -0.76
170.9699 C3H8O2PS2+ 1 170.9698 0.85
182.9935 C4H10NOPS2+ 2 182.9936 -0.51
260.9805 C9H10O3PS2+ 1 260.9803 0.5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
51.0229 2373.4 1
53.0386 20176.4 14
62.0186 2170.3 1
77.0385 15757.9 11
78.9943 20000.6 14
81.0336 1907.4 1
93.0101 21760.4 15
95.0492 68509.8 49
99.0442 2338.3 1
104.0495 288026.3 209
105.0336 160294.1 116
105.0448 44085.4 32
110.9663 4900.6 3
120.0446 32660 23
124.9822 208115.9 151
130.0402 9361.9 6
132.0445 1195712 871
135.0442 17701.8 12
137.0057 2238.1 1
142.9928 1371211.6 999
144.9968 1800.7 1
150.0551 183474 133
152.983 1824 1
157.0084 29870.9 21
160.0506 25759 18
164.0708 14957.5 10
167.0163 232021.4 169
170.9699 36840.2 26
182.9935 62225.4 45
260.9805 26240.5 19
//
