ACCESSION: MSBNK-Eawag-EQ365407
RECORD_TITLE: Azinphos-ethyl; 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 3654

CH$NAME: Azinphos-ethyl
CH$NAME: Azinphos ethyl
CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₆N₃O₃PS₂
CH$EXACT_MASS: 345.03707
CH$SMILES: CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1
CH$IUPAC: InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
CH$LINK: CAS 2642-71-9
CH$LINK: CHEBI 38587
CH$LINK: KEGG C18644
CH$LINK: PUBCHEM CID:17531
CH$LINK: INCHIKEY RQVGAIADHNPSME-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16576
CH$LINK: COMPTOX DTXSID5037498

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 11.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 346.0438
MS$FOCUSED_ION: PRECURSOR_M/Z 346.0443
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$SPLASH: splash10-0ik9-9400000000-037daa2e1da25c81b59d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 2 50.0151 1.77
  51.023 C4H3+ 2 51.0229 1.83
  52.0308 C4H4+ 1 52.0308 0.55
  53.0023 C3HO+ 1 53.0022 2.43
  53.0386 C4H5+ 2 53.0386 1.38
  55.0179 C3H3O+ 1 55.0178 0.34
  62.0151 C5H2+ 1 62.0151 -0.19
  62.9454 PS+ 1 62.9453 1.52
  63.023 C5H3+ 2 63.0229 1.32
  64.0308 C5H4+ 2 64.0308 0.91
  64.9788 H2O2P+ 1 64.9787 0.89
  65.0387 C5H5+ 2 65.0386 1.13
  68.9794 C3HS+ 1 68.9793 0.76
  74.015 C6H2+ 1 74.0151 -0.83
  75.023 C6H3+ 2 75.0229 0.45
  76.0183 C5H2N+ 2 76.0182 1.11
  76.0307 C6H4+ 2 76.0308 -0.41
  77.0386 C6H5+ 2 77.0386 0.17
  78.0339 C5H4N+ 2 78.0338 0.83
  78.0465 C6H6+ 2 78.0464 1.39
  78.9403 OPS+ 1 78.9402 0.65
  78.9945 CH4O2P+ 1 78.9943 1.36
  81.0336 C5H5O+ 2 81.0335 1.47
  81.9873 C4H2S+ 2 81.9872 0.95
  82.9895 H4O3P+ 1 82.9893 3.29
  82.995 C4H3S+ 2 82.995 0.27
  91.0544 C7H7+ 2 91.0542 1.46
  92.0257 C6H4O+ 2 92.0257 0.8
  94.0413 C6H6O+ 2 94.0413 -0.17
  95.0493 C6H7O+ 2 95.0491 1.14
  96.0445 C5H6NO+ 2 96.0444 0.83
  96.9509 H2O2PS+ 1 96.9508 1.2
  97.0109 CH8NPS+ 2 97.011 -0.81
  98.9843 H4O4P+ 1 98.9842 1.09
  102.0339 C7H4N+ 2 102.0338 0.93
  104.0496 C7H6N+ 2 104.0495 1
  105.0449 C6H5N2+ 2 105.0447 1.29
  108.0029 C6H4S+ 2 108.0028 0.99
  109.0108 C6H5S+ 2 109.0106 1.12
  110.9665 CH4O2PS+ 1 110.9664 1.05
  114.9615 H4O3PS+ 1 114.9613 1.23
  121.0108 C7H5S+ 2 121.0106 0.93
  128.9771 CH6O3PS+ 1 128.977 1.02
  130.0401 C7H4N3+ 2 130.04 1.2
  132.9722 H6O4PS+ 1 132.9719 2.01
  135.9978 C7H4OS+ 2 135.9977 0.76
  137.0057 C7H5OS+ 2 137.0056 0.79
  153.0008 C3H8NO2PS+ 2 153.0008 0.21
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0152 161011.1 211
  51.023 662979.5 871
  52.0308 2673.5 3
  53.0023 4372.3 5
  53.0386 81774.9 107
  55.0179 3176.6 4
  62.0151 3405.6 4
  62.9454 3299.2 4
  63.023 11022 14
  64.0308 2024.2 2
  64.9788 501359.1 659
  65.0387 332332.9 437
  68.9794 60899.1 80
  74.015 12670.4 16
  75.023 71189.9 93
  76.0183 19158.7 25
  76.0307 2121.1 2
  77.0386 202025.6 265
  78.0339 10311.4 13
  78.0465 9606.1 12
  78.9403 85039.7 111
  78.9945 4450.1 5
  81.0336 10022.4 13
  81.9873 7975.7 10
  82.9895 2304.3 3
  82.995 7105.9 9
  91.0544 2441.4 3
  92.0257 6578.1 8
  94.0413 2735.5 3
  95.0493 269550.7 354
  96.0445 4288.8 5
  96.9509 81167.2 106
  97.0109 8415.4 11
  98.9843 24278.6 31
  102.0339 17474.8 22
  104.0496 56671.1 74
  105.0449 165324.6 217
  108.0029 56842.2 74
  109.0108 246673.2 324
  110.9665 2615.8 3
  114.9615 759666.6 999
  121.0108 2339.5 3
  128.9771 9429.4 12
  130.0401 15010.2 19
  132.9722 4160.5 5
  135.9978 2806.9 3
  137.0057 6333.7 8
  153.0008 2303 3
//