ACCESSION: MSBNK-Eawag-EQ365507
RECORD_TITLE: Azinphos-methyl; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0udi-9100000000-4f01682d659e9f4fcf0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 2 50.0151 1.77
  51.023 C4H3+ 2 51.0229 2.03
  52.0183 C3H2N+ 1 52.0182 1.82
  53.0023 C3HO+ 1 53.0022 1.3
  53.0387 C4H5+ 2 53.0386 1.57
  55.0179 C3H3O+ 1 55.0178 1.43
  59.9665 COS+ 1 59.9664 1.38
  62.0185 C2H6S+ 1 62.0185 1.09
  62.9453 PS+ 1 62.9453 -0.06
  62.9995 CH4OP+ 1 62.9994 1.3
  63.023 C5H3+ 2 63.0229 0.69
  64.0308 C5H4+ 2 64.0308 0.91
  64.9788 H2O2P+ 1 64.9787 1.66
  65.0023 C4HO+ 2 65.0022 1.06
  65.0386 C5H5+ 2 65.0386 0.67
  66.0464 C5H6+ 2 66.0464 0.58
  67.0543 C5H7+ 2 67.0542 1.09
  68.9794 C3HS+ 1 68.9793 1.05
  69.9872 C3H2S+ 1 69.9872 0.68
  74.0151 C6H2+ 2 74.0151 -0.56
  75.023 C6H3+ 2 75.0229 0.58
  76.0182 C5H2N+ 2 76.0182 0.59
  76.0307 C6H4+ 2 76.0308 -0.41
  77.0386 C6H5+ 2 77.0386 0.3
  78.0339 C5H4N+ 2 78.0338 0.95
  78.0464 C6H6+ 2 78.0464 0.24
  78.9944 CH4O2P+ 1 78.9943 0.86
  81.0101 CH6O2P+ 1 81.01 0.96
  81.0336 C5H5O+ 2 81.0335 1.47
  81.9872 C4H2S+ 2 81.9872 0.58
  92.0258 C6H4O+ 2 92.0257 1.13
  92.037 C5H4N2+ 2 92.0369 0.87
  93.0101 C2H6O2P+ 1 93.01 1.05
  94.0413 C6H6O+ 2 94.0413 0.15
  95.0493 C6H7O+ 2 95.0491 1.14
  96.0029 C5H4S+ 2 96.0028 0.7
  96.0446 CH9N2OP+ 2 96.0447 -1.16
  97.005 CH6O3P+ 1 97.0049 0.96
  102.034 C7H4N+ 2 102.0338 1.32
  104.0496 C7H6N+ 2 104.0495 0.81
  105.0449 C6H5N2+ 2 105.0447 1.38
  108.0029 C6H4S+ 2 108.0028 1.18
  109.0108 C6H5S+ 2 109.0106 0.94
  120.0445 C7H6NO+ 2 120.0444 0.58
  127.9928 C5H4O2S+ 2 127.9927 1
  130.0402 C7H4N3+ 2 130.04 1.74
  142.9929 C2H8O3PS+ 1 142.9926 2.04
  151.9929 C3H7NO2PS+ 2 151.993 -0.54
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0152 122981.4 266
  51.023 460810.9 999
  52.0183 1618.5 3
  53.0023 5256.7 11
  53.0387 53031.3 114
  55.0179 4144.8 8
  59.9665 10209.7 22
  62.0185 13498 29
  62.9453 1836.7 3
  62.9995 11497 24
  63.023 9534.6 20
  64.0308 3763 8
  64.9788 1590.1 3
  65.0023 6961.9 15
  65.0386 8988.3 19
  66.0464 4668.1 10
  67.0543 4994.8 10
  68.9794 2023.6 4
  69.9872 1422 3
  74.0151 6644.1 14
  75.023 49572.8 107
  76.0182 21355.3 46
  76.0307 4282.3 9
  77.0386 141932.5 307
  78.0339 7398.2 16
  78.0464 4424.8 9
  78.9944 82853.1 179
  81.0101 1443.9 3
  81.0336 5374.2 11
  81.9872 1220.9 2
  92.0258 6724.3 14
  92.037 1777.4 3
  93.0101 12828 27
  94.0413 1967.6 4
  95.0493 176815.5 383
  96.0029 11615.8 25
  96.0446 4499.1 9
  97.005 4819.9 10
  102.034 17710.3 38
  104.0496 23481.7 50
  105.0449 107219.4 232
  108.0029 5992.7 12
  109.0108 5630.5 12
  120.0445 4046.4 8
  127.9928 1562.6 3
  130.0402 9606.1 20
  142.9929 8349.7 18
  151.9929 7375.8 15
//