ACCESSION: MSBNK-Eawag-EQ365509
RECORD_TITLE: Azinphos-methyl; LC-ESI-QFT; MS2; CE: 180; 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 180 (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-ec3e82c3185c7906ac3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 2 50.0151 1.97
51.023 C4H3+ 2 51.0229 1.83
52.0182 C3H2N+ 1 52.0182 0.86
52.0309 C4H4+ 2 52.0308 1.89
53.0023 C3HO+ 1 53.0022 1.49
53.0386 C4H5+ 2 53.0386 1.01
59.9665 COS+ 1 59.9664 1.05
62.0152 C5H2+ 2 62.0151 1.1
62.9453 PS+ 1 62.9453 0.57
62.9995 CH4OP+ 1 62.9994 0.67
63.023 C5H3+ 2 63.0229 0.85
64.0182 C4H2N+ 2 64.0182 0.85
64.0307 C5H4+ 1 64.0308 -0.49
65.0023 C4HO+ 2 65.0022 1.21
65.0386 C5H5+ 2 65.0386 0.36
66.0101 C4H2O+ 2 66.01 0.51
66.0465 C5H6+ 2 66.0464 1.34
68.9794 C3HS+ 1 68.9793 0.76
69.9872 C3H2S+ 1 69.9872 -0.04
74.0151 C6H2+ 2 74.0151 0.52
75.0104 C5HN+ 2 75.0104 1.06
75.023 C6H3+ 2 75.0229 0.45
76.0182 C5H2N+ 2 76.0182 -0.07
76.0307 C6H4+ 2 76.0308 -0.81
77.0386 C6H5+ 2 77.0386 0.43
78.0338 C5H4N+ 2 78.0338 -0.33
78.9943 CH4O2P+ 1 78.9943 0.1
81.0335 C5H5O+ 2 81.0335 -0.51
81.9871 C4H2S+ 2 81.9872 -0.76
94.9949 C5H3S+ 2 94.995 -1.45
95.0493 C6H7O+ 2 95.0491 1.46
104.0494 C7H6N+ 2 104.0495 -0.73
105.0448 C6H5N2+ 2 105.0447 0.72
108.0026 C6H4S+ 2 108.0028 -1.88
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
50.0152 260356 664
51.023 391155.2 999
52.0182 6999.4 17
52.0309 8253.7 21
53.0023 10912.1 27
53.0386 11387.7 29
59.9665 16241 41
62.0152 7077.9 18
62.9453 12567.1 32
62.9995 5838.7 14
63.023 17961.9 45
64.0182 787.5 2
64.0307 3831 9
65.0023 25138.3 64
65.0386 3470.5 8
66.0101 5496.2 14
66.0465 1846 4
68.9794 15191.6 38
69.9872 5389.9 13
74.0151 39737.8 101
75.0104 8100.7 20
75.023 24793.8 63
76.0182 15262.6 38
76.0307 5546.9 14
77.0386 17790.8 45
78.0338 1632.9 4
78.9943 6423.2 16
81.0335 1901 4
81.9871 1878.4 4
94.9949 4029.4 10
95.0493 21904.7 55
104.0494 1621.5 4
105.0448 13702.4 34
108.0026 1050.6 2
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