ACCESSION: MSBNK-Eawag-EQ365508
RECORD_TITLE: Azinphos-methyl; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0udi-9000000000-f7e10b3edf059b75cd0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 2 50.0151 2.17
51.023 C4H3+ 2 51.0229 2.03
52.0183 C3H2N+ 1 52.0182 1.82
52.0308 C4H4+ 2 52.0308 1.32
53.0023 C3HO+ 1 53.0022 2.62
53.0386 C4H5+ 2 53.0386 1.38
59.9665 COS+ 1 59.9664 1.05
62.0152 C5H2+ 2 62.0151 1.27
62.0185 C2H6S+ 1 62.0185 1.09
62.9454 PS+ 1 62.9453 1.68
62.9995 CH4OP+ 1 62.9994 1.3
63.023 C5H3+ 2 63.0229 1.32
64.0182 C4H2N+ 2 64.0182 1.16
64.0309 C5H4+ 2 64.0308 1.85
64.9787 H2O2P+ 1 64.9787 0.58
65.0022 C4HO+ 2 65.0022 0.6
65.0386 C5H5+ 2 65.0386 0.67
66.0101 C4H2O+ 2 66.01 0.82
66.0464 C5H6+ 2 66.0464 0.13
67.0543 C5H7+ 2 67.0542 1.54
68.9794 C3HS+ 1 68.9793 0.47
69.9872 C3H2S+ 1 69.9872 0.25
74.0152 C6H2+ 2 74.0151 0.66
75.0103 C5HN+ 2 75.0104 -0.81
75.023 C6H3+ 2 75.0229 0.71
76.0182 C5H2N+ 2 76.0182 0.59
76.0308 C6H4+ 2 76.0308 0.11
77.0386 C6H5+ 2 77.0386 0.3
78.0339 C5H4N+ 2 78.0338 0.95
78.0464 C6H6+ 2 78.0464 -0.53
78.9944 CH4O2P+ 1 78.9943 0.86
81.01 CH6O2P+ 1 81.01 -0.28
81.0335 C5H5O+ 2 81.0335 -0.01
81.9872 C4H2S+ 2 81.9872 -0.15
92.0256 C6H4O+ 2 92.0257 -0.18
92.0369 C5H4N2+ 2 92.0369 0.44
93.01 C2H6O2P+ 1 93.01 -0.13
94.0414 C6H6O+ 2 94.0413 1
94.995 C5H3S+ 2 94.995 0.03
95.0493 C6H7O+ 2 95.0491 1.14
96.0028 C5H4S+ 2 96.0028 -0.34
97.0049 CH6O3P+ 1 97.0049 0.13
102.0338 C7H4N+ 2 102.0338 -0.54
104.0496 C7H6N+ 2 104.0495 1.2
108.0027 C6H4S+ 2 108.0028 -1.04
127.9923 C5H4O2S+ 1 127.9927 -2.75
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
50.0152 178550.2 406
51.023 439132 999
52.0183 3753.3 8
52.0308 4509.8 10
53.0023 6145.5 13
53.0386 18973.4 43
59.9665 10819.9 24
62.0152 1700 3
62.0185 1027.3 2
62.9454 3686.2 8
62.9995 8781.9 19
63.023 14363.4 32
64.0182 1098.2 2
64.0309 1553.1 3
64.9787 1091.2 2
65.0022 10011.5 22
65.0386 6366.4 14
66.0101 3966.3 9
66.0464 6796.9 15
67.0543 1304.6 2
68.9794 7824.8 17
69.9872 4922.1 11
74.0152 27193.6 61
75.0103 5259.4 11
75.023 40907.1 93
76.0182 20804.1 47
76.0308 7636.7 17
77.0386 55081.4 125
78.0339 1284.4 2
78.0464 1635.4 3
78.9944 18466 42
81.01 1958.8 4
81.0335 3138.3 7
81.9872 1277.4 2
92.0256 1776 4
92.0369 971.4 2
93.01 4305.5 9
94.0414 1672.7 3
94.995 4723.1 10
95.0493 60192.1 136
96.0028 1680.8 3
97.0049 1012.5 2
102.0338 1091.6 2
104.0496 7082.8 16
108.0027 3776 8
127.9923 994.9 2
//
