ACCESSION: MSBNK-Eawag-EQ365402
RECORD_TITLE: Azinphos-ethyl; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-01q9-0910000000-80475d9fd8530dffc2f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.63
  51.0229 C4H3+ 1 51.0229 -0.72
  53.0386 C4H5+ 2 53.0386 1.01
  64.9787 H2O2P+ 1 64.9787 0.43
  75.0262 C3H7S+ 1 75.0263 -1.43
  77.0385 C6H5+ 1 77.0386 -1.51
  81.0335 C5H5O+ 2 81.0335 0.23
  95.0492 C6H7O+ 2 95.0491 0.83
  96.9508 H2O2PS+ 1 96.9508 0.79
  98.9842 H4O4P+ 1 98.9842 0.19
  104.0495 C7H6N+ 2 104.0495 0.43
  105.0336 C7H5O+ 2 105.0335 0.94
  105.0448 C6H5N2+ 2 105.0447 0.91
  109.0048 C2H6O3P+ 1 109.0049 -1.44
  109.0108 C6H5S+ 2 109.0106 1.4
  109.9826 CH5NOPS+ 2 109.9824 1.66
  110.9665 CH4O2PS+ 1 110.9664 1.05
  114.9614 H4O3PS+ 1 114.9613 0.97
  120.0443 C7H6NO+ 2 120.0444 -0.34
  121.065 C4H12NOP+ 2 121.0651 -0.76
  123.0262 C7H7S+ 2 123.0263 -0.63
  124.9822 C2H6O2PS+ 1 124.9821 1.25
  126.9437 CH4OPS2+ 1 126.9436 0.71
  128.9771 CH6O3PS+ 1 128.977 1.1
  130.0401 C7H4N3+ 2 130.04 0.97
  131.0494 C5H10NOP+ 2 131.0495 -0.24
  132.0445 C8H6NO+ 2 132.0444 0.91
  132.972 H6O4PS+ 1 132.9719 1.03
  136.0217 C3H9N2PS+ 3 136.0219 -1.08
  137.0057 C7H5OS+ 2 137.0056 1.08
  138.014 C3H9NOPS+ 2 138.0137 2.33
  142.9386 CH4O2PS2+ 1 142.9385 1.09
  148.0216 C8H6NS+ 3 148.0215 0.7
  150.0551 C4H11N2O2P+ 2 150.0553 -0.97
  152.9829 C3H8NPS2+ 2 152.983 -0.58
  153.0007 C3H8NO2PS+ 2 153.0008 -0.38
  153.0135 C4H10O2PS+ 1 153.0134 0.83
  160.0507 C8H6N3O+ 2 160.0505 0.95
  166.0323 C4H11N2OPS+ 3 166.0324 -0.86
  168.9778 C3H8NOPS2+ 2 168.9779 -0.91
  170.9699 C3H8O2PS2+ 1 170.9698 0.56
  171.024 C4H12O3PS+ 2 171.0239 0.71
  172.9819 C6H6O2PS+ 1 172.9821 -0.95
  182.0095 C4H11N2PS2+ 2 182.0096 -0.16
  197.0087 C9H9OS2+ 2 197.0089 -1.08
  214.9386 C7H4O2PS2+ 1 214.9385 0.49
  216.9721 C4H3N5O2S2+ 3 216.9723 -0.54
  232.9493 C7H6O3PS2+ 1 232.949 1.16
  260.9804 C9H10O3PS2+ 1 260.9803 0.16
  261.9764 C8H9NO3PS2+ 2 261.9756 2.91
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  50.015 2415.4 1
  51.0229 3409 1
  53.0386 23994.9 12
  64.9787 9398.9 5
  75.0262 4547.2 2
  77.0385 28897.5 15
  81.0335 2967.6 1
  95.0492 94149.1 50
  96.9508 150134.9 80
  98.9842 13878 7
  104.0495 377790.5 203
  105.0336 242765.3 130
  105.0448 54992.3 29
  109.0048 2598.5 1
  109.0108 9624.1 5
  109.9826 8360.5 4
  110.9665 2470.5 1
  114.9614 1741112.9 938
  120.0443 16394.3 8
  121.065 4692.6 2
  123.0262 4547.5 2
  124.9822 80348.6 43
  126.9437 19281.9 10
  128.9771 28558.6 15
  130.0401 12981.1 6
  131.0494 2596.1 1
  132.0445 1853842 999
  132.972 10047 5
  136.0217 37082.5 19
  137.0057 1158249 624
  138.014 3714.9 2
  142.9386 917340.6 494
  148.0216 109309 58
  150.0551 211651.5 114
  152.9829 25259.9 13
  153.0007 48603.3 26
  153.0135 73614.3 39
  160.0507 40836.8 22
  166.0323 87459.1 47
  168.9778 14540.7 7
  170.9699 161713.7 87
  171.024 145146.7 78
  172.9819 6995.5 3
  182.0095 22295 12
  197.0087 7080.2 3
  214.9386 51435.1 27
  216.9721 75818.8 40
  232.9493 814570.6 438
  260.9804 69618.4 37
  261.9764 8717.4 4
//