ACCESSION: MSBNK-Eawag-EQ365403
RECORD_TITLE: Azinphos-ethyl; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03dr-1900000000-e7e5be854db4e85fd971
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.03
  51.023 C4H3+ 1 51.0229 1.05
  53.0386 C4H5+ 2 53.0386 1.2
  55.0179 C3H3O+ 1 55.0178 0.89
  64.9786 H2O2P+ 1 64.9787 -1.27
  67.0543 C5H7+ 2 67.0542 1.69
  75.0263 C3H7S+ 1 75.0263 0.16
  77.0386 C6H5+ 2 77.0386 -0.35
  78.0338 C5H4N+ 2 78.0338 0.06
  80.9736 H2O3P+ 1 80.9736 0.41
  81.0335 C5H5O+ 2 81.0335 0.36
  94.0414 C6H6O+ 2 94.0413 1.42
  95.0492 C6H7O+ 2 95.0491 0.83
  96.0444 C5H6NO+ 2 96.0444 0.41
  96.9509 H2O2PS+ 1 96.9508 1
  98.9842 H4O4P+ 1 98.9842 0.08
  104.0495 C7H6N+ 2 104.0495 0.62
  105.0336 C7H5O+ 2 105.0335 1.04
  105.0448 C6H5N2+ 2 105.0447 0.91
  109.005 C2H6O3P+ 1 109.0049 1.31
  109.0107 C6H5S+ 2 109.0106 0.85
  114.9614 H4O3PS+ 1 114.9613 0.97
  120.0445 C7H6NO+ 2 120.0444 0.91
  121.0284 C7H5O2+ 2 121.0284 -0.3
  121.0649 C4H12NOP+ 2 121.0651 -1.26
  123.0264 C7H7S+ 2 123.0263 0.51
  124.9822 C2H6O2PS+ 1 124.9821 1.09
  126.9437 CH4OPS2+ 1 126.9436 0.71
  128.977 CH6O3PS+ 1 128.977 -0.06
  130.0401 C7H4N3+ 2 130.04 1.05
  132.0445 C8H6NO+ 2 132.0444 1.06
  132.9721 H6O4PS+ 1 132.9719 1.63
  135.9981 C3H7NOPS+ 2 135.998 0.09
  136.0217 C3H9N2PS+ 3 136.0219 -1.08
  137.0057 C3H8NOPS+ 2 137.0059 -1.12
  142.9386 CH4O2PS2+ 1 142.9385 1.09
  148.0217 C8H6NS+ 3 148.0215 1.04
  150.0551 C4H11N2O2P+ 2 150.0553 -0.9
  152.9829 C3H8NPS2+ 2 152.983 -0.71
  153.0007 C3H8NO2PS+ 2 153.0008 -0.9
  154.9715 C6H4OPS+ 1 154.9715 -0.12
  164.0705 C9H10NO2+ 2 164.0706 -0.46
  168.9777 C7H5OS2+ 2 168.9776 0.4
  170.9489 C6H4PS2+ 1 170.9487 1.26
  170.97 C3H8O2PS2+ 1 170.9698 1.26
  171.0237 C4H12O3PS+ 2 171.0239 -1.33
  172.9823 C6H6O2PS+ 1 172.9821 1.14
  182.0095 C4H11N2PS2+ 2 182.0096 -0.54
  214.9387 C7H4O2PS2+ 1 214.9385 0.86
  216.9719 C7H6O4PS+ 2 216.9719 0.08
  232.9493 C7H6O3PS2+ 1 232.949 0.99
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0151 3410.6 1
  51.023 20078.4 10
  53.0386 93917.4 48
  55.0179 4419 2
  64.9786 16475.1 8
  67.0543 3575.7 1
  75.0263 3115.2 1
  77.0386 99091 51
  78.0338 1942 1
  80.9736 2225.3 1
  81.0335 9553.4 4
  94.0414 3721.1 1
  95.0492 361228.7 187
  96.0444 4346 2
  96.9509 223990.3 116
  98.9842 28860.2 14
  104.0495 572730.9 297
  105.0336 548832.1 284
  105.0448 222354.6 115
  109.005 2386.6 1
  109.0107 44995.4 23
  114.9614 1925079.2 999
  120.0445 21386.7 11
  121.0284 2264.9 1
  121.0649 10595.5 5
  123.0264 8233 4
  124.9822 38617.8 20
  126.9437 22943.6 11
  128.977 33924.3 17
  130.0401 64850.4 33
  132.0445 742067.1 385
  132.9721 11501.5 5
  135.9981 3233.7 1
  136.0217 28680.2 14
  137.0057 1382427.5 717
  142.9386 597720.1 310
  148.0217 54735.6 28
  150.0551 94451.4 49
  152.9829 41185 21
  153.0007 83618.4 43
  154.9715 3437 1
  164.0705 4575.3 2
  168.9777 32127.7 16
  170.9489 27726.4 14
  170.97 15091.9 7
  171.0237 8224 4
  172.9823 37418.7 19
  182.0095 4083.9 2
  214.9387 57475.8 29
  216.9719 33290.5 17
  232.9493 79507.9 41
//