ACCESSION: MSBNK-Eawag-EQ365504
RECORD_TITLE: Azinphos-methyl; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0kbg-5900000000-ab4af249057fdadcc0cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 2 51.0229 1.24
53.0386 C4H5+ 2 53.0386 1.38
55.0179 C3H3O+ 1 55.0178 1.25
59.9665 COS+ 1 59.9664 0.72
62.0185 C2H6S+ 1 62.0185 0.76
62.9995 CH4OP+ 1 62.9994 0.35
65.0385 C5H5+ 1 65.0386 -0.87
67.0542 C5H7+ 2 67.0542 0.2
68.9971 C3HO2+ 1 68.9971 -0.08
75.023 C6H3+ 2 75.0229 0.58
77.0386 C6H5+ 2 77.0386 0.17
78.0339 C5H4N+ 2 78.0338 1.34
78.9944 CH4O2P+ 1 78.9943 0.6
81.0336 C5H5O+ 2 81.0335 0.73
92.0257 C6H4O+ 2 92.0257 0.8
92.0495 C6H6N+ 2 92.0495 0.48
93.0101 C2H6O2P+ 1 93.01 0.94
95.0492 C6H7O+ 2 95.0491 0.93
96.0444 C5H6NO+ 2 96.0444 0.41
97.005 CH6O3P+ 1 97.0049 1.47
102.034 C7H4N+ 2 102.0338 1.32
104.0496 C7H6N+ 2 104.0495 0.81
105.0336 C7H5O+ 2 105.0335 1.23
105.0448 C6H5N2+ 2 105.0447 1.1
106.0419 C3H9NOP+ 1 106.0416 3.05
109.0108 C6H5S+ 2 109.0106 1.12
109.0649 C7H9O+ 2 109.0648 1.09
120.0445 C7H6NO+ 2 120.0444 1.16
122.0599 C7H8NO+ 2 122.06 -1.31
124.9822 C2H6O2PS+ 1 124.9821 1.41
127.0155 C2H8O4P+ 1 127.0155 0.38
130.0401 C7H4N3+ 2 130.04 1.28
132.0445 C8H6NO+ 2 132.0444 1.06
137.0057 C7H5OS+ 2 137.0056 0.93
142.9928 C2H8O3PS+ 1 142.9926 1.41
150.0551 C8H8NO2+ 2 150.055 0.77
151.9928 C3H7NO2PS+ 2 151.993 -1
152.9829 C3H8NPS2+ 2 152.983 -0.71
157.0085 C3H10O3PS+ 1 157.0083 1.67
167.0163 C8H7O2S+ 2 167.0161 0.92
167.9699 C7H4OS2+ 2 167.9698 0.73
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
50.0151 9355.6 13
51.023 38637.7 56
53.0386 124612.5 183
55.0179 7256.1 10
59.9665 4817.6 7
62.0185 39991.2 58
62.9995 4694 6
65.0385 1452 2
67.0542 10515 15
68.9971 1585 2
75.023 4083.7 6
77.0386 122838.6 180
78.0339 4842.3 7
78.9944 268783.5 395
81.0336 15993.7 23
92.0257 2247.2 3
92.0495 957.8 1
93.0101 13232.4 19
95.0492 472471.7 695
96.0444 7373.9 10
97.005 2318.4 3
102.034 13459.1 19
104.0496 219430.7 323
105.0336 286131.8 421
105.0448 278169.7 409
106.0419 1150.7 1
109.0108 8940.1 13
109.0649 1673.1 2
120.0445 18769.8 27
122.0599 994.1 1
124.9822 79225.5 116
127.0155 3904.5 5
130.0401 81564 120
132.0445 104924.6 154
137.0057 24700.7 36
142.9928 678629.9 999
150.0551 11301.7 16
151.9928 26150.7 38
152.9829 1617.7 2
157.0085 11288.9 16
167.0163 51914.6 76
167.9699 19732.1 29
//
