ACCESSION: MSBNK-Eawag-EQ365404
RECORD_TITLE: Azinphos-ethyl; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-08g0-2900000000-fbfadb8916f16d66c19d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.17
  51.023 C4H3+ 1 51.0229 0.85
  53.0386 C4H5+ 2 53.0386 1.38
  55.0179 C3H3O+ 1 55.0178 0.89
  64.9787 H2O2P+ 1 64.9787 0.27
  65.0386 C5H5+ 1 65.0386 -0.41
  67.0542 C5H7+ 1 67.0542 -0.84
  77.0386 C6H5+ 2 77.0386 0.04
  78.0339 C5H4N+ 2 78.0338 0.44
  78.9403 OPS+ 1 78.9402 1.03
  80.9736 H2O3P+ 1 80.9736 0.16
  81.0335 C5H5O+ 2 81.0335 0.36
  94.0414 C6H6O+ 2 94.0413 0.89
  95.0492 C6H7O+ 2 95.0491 0.93
  96.0445 C5H6NO+ 2 96.0444 0.73
  96.9509 H2O2PS+ 1 96.9508 1.31
  98.9843 H4O4P+ 1 98.9842 0.79
  102.0338 C7H4N+ 2 102.0338 -0.15
  103.0544 C8H7+ 2 103.0542 1.49
  104.0495 C7H6N+ 2 104.0495 0.71
  105.0336 C7H5O+ 2 105.0335 1.23
  105.0448 C6H5N2+ 2 105.0447 1
  108.0028 C6H4S+ 2 108.0028 0.25
  109.0108 C6H5S+ 2 109.0106 1.21
  110.9664 CH4O2PS+ 1 110.9664 0.24
  114.9614 H4O3PS+ 1 114.9613 0.97
  120.0446 C3H9N2OP+ 2 120.0447 -1.09
  121.0105 C7H5S+ 2 121.0106 -1.05
  121.0285 C7H5O2+ 2 121.0284 0.53
  121.0651 C4H12NOP+ 2 121.0651 -0.18
  123.0263 C7H7S+ 2 123.0263 0.34
  124.9822 C2H6O2PS+ 1 124.9821 1.49
  126.9437 CH4OPS2+ 1 126.9436 0.95
  128.9769 CH6O3PS+ 1 128.977 -0.3
  130.0402 C7H4N3+ 2 130.04 1.43
  131.0494 C5H10NOP+ 2 131.0495 -0.78
  132.0445 C8H6NO+ 2 132.0444 1.06
  132.972 H6O4PS+ 1 132.9719 0.51
  135.998 C3H7NOPS+ 2 135.998 -0.72
  136.0217 C3H9N2PS+ 3 136.0219 -0.79
  137.0057 C3H8NOPS+ 2 137.0059 -0.97
  142.9386 CH4O2PS2+ 1 142.9385 1.09
  148.0217 C4H9N2PS+ 3 148.0219 -0.86
  152.9829 C3H8NPS2+ 2 152.983 -0.71
  153.0006 C7H5O2S+ 2 153.0005 0.67
  154.9716 C6H4OPS+ 1 154.9715 0.59
  166.0324 C4H11N2OPS+ 2 166.0324 -0.19
  167.97 C3H7NOPS2+ 2 167.9701 -0.83
  168.9777 C7H5OS2+ 2 168.9776 0.4
  170.9487 C6H4PS2+ 1 170.9487 0.44
  172.9825 C6H6O2PS+ 1 172.9821 2.41
  214.9386 C7H4O2PS2+ 1 214.9385 0.58
  216.9721 C4H3N5O2S2+ 2 216.9723 -0.68
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  50.0152 20456.8 9
  51.023 71003.1 33
  53.0386 190285.5 90
  55.0179 11932.7 5
  64.9787 41231 19
  65.0386 7278.8 3
  67.0542 2968 1
  77.0386 243619.6 115
  78.0339 10716.2 5
  78.9403 4333.3 2
  80.9736 3606.8 1
  81.0335 25537.9 12
  94.0414 8719.4 4
  95.0492 701905.1 333
  96.0445 9958.4 4
  96.9509 269572.1 128
  98.9843 28268.9 13
  102.0338 16153 7
  103.0544 9154.1 4
  104.0495 378866.4 180
  105.0336 424922.7 202
  105.0448 394213.4 187
  108.0028 2416.7 1
  109.0108 319033.3 151
  110.9664 3182.6 1
  114.9614 2101452 999
  120.0446 23502.4 11
  121.0105 4255 2
  121.0285 8658 4
  121.0651 2980.7 1
  123.0263 9053.7 4
  124.9822 8965.1 4
  126.9437 11102.6 5
  128.9769 22285.9 10
  130.0402 126061.7 59
  131.0494 12720.8 6
  132.0445 197667 93
  132.972 10574.4 5
  135.998 32744.8 15
  136.0217 23036 10
  137.0057 1089734.8 518
  142.9386 230501.5 109
  148.0217 25176.4 11
  152.9829 36585.4 17
  153.0006 83188.3 39
  154.9716 31903.2 15
  166.0324 3894.3 1
  167.97 12625.1 6
  168.9777 14084.8 6
  170.9487 37361 17
  172.9825 25864.5 12
  214.9386 9912.7 4
  216.9721 3243.4 1
//