ACCESSION: MSBNK-Eawag-EQ365501
RECORD_TITLE: Azinphos-methyl; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$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: splash10-03ec-0910000000-3c8f72aaa2fa7e2f29b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.68
77.0382 C6H5+ 1 77.0386 -4.63
93.0101 C2H6O2P+ 1 93.01 1.16
95.0492 C6H7O+ 2 95.0491 0.3
104.0495 C7H6N+ 2 104.0495 0.52
105.0336 C7H5O+ 2 105.0335 1.23
110.9662 CH4O2PS+ 1 110.9664 -1.74
120.0446 C3H9N2OP+ 2 120.0447 -0.84
124.9822 C2H6O2PS+ 1 124.9821 1.09
132.0445 C8H6NO+ 2 132.0444 1.13
135.0442 C8H7O2+ 2 135.0441 0.92
135.9973 C7H4OS+ 1 135.9977 -3.36
137.0059 C3H8NOPS+ 2 137.0059 -0.09
142.9928 C2H8O3PS+ 1 142.9926 1.41
144.9974 H7N3O2S2+ 2 144.9974 -0.28
148.0217 C4H9N2PS+ 3 148.0219 -0.86
150.0552 C4H11N2O2P+ 2 150.0553 -0.7
154.0088 C3H9NO2PS+ 2 154.0086 1.22
157.0085 C3H10O3PS+ 1 157.0083 1.54
160.0507 C8H6N3O+ 1 160.0505 1.26
167.0163 C4H10NO2PS+ 2 167.0164 -0.58
170.97 C3H8O2PS2+ 1 170.9698 1.03
182.9935 C4H10NOPS2+ 2 182.9936 -0.35
260.9807 C9H10O3PS2+ 1 260.9803 1.46
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
51.0228 1625 1
77.0382 8201.5 7
93.0101 19468.4 16
95.0492 4305.6 3
104.0495 32891.3 28
105.0336 24088.8 21
110.9662 1486.6 1
120.0446 9743.3 8
124.9822 139966.3 122
132.0445 1145708.1 999
135.0442 16617 14
135.9973 1621.4 1
137.0059 2094.9 1
142.9928 906870.2 790
144.9974 1458.8 1
148.0217 32130.9 28
150.0552 146434.1 127
154.0088 9534.2 8
157.0085 14334.7 12
160.0507 638948.9 557
167.0163 240312.5 209
170.97 289257.2 252
182.9935 90281.3 78
260.9807 716407.4 624
//
