ACCESSION: MSBNK-Athens_Univ-AU260806
RECORD_TITLE: Ethyl azinphos; LC-ESI-QTOF; MS2; CE: Ramp 22.5-33.8 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2608

CH$NAME: Ethyl azinphos
CH$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: 345.0370700
CH$SMILES: CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.5-33.8 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.257 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 346.0439
MS$FOCUSED_ION: PRECURSOR_M/Z 346.0443
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-bfaf44627f8e037ddbcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0379 C4H5+ 2 53.0386 -12.59
  77.0378 C6H5+ 2 77.0386 -9.47
  95.0493 C2H10NOP+ 4 95.0495 -1.44
  104.0498 C3H9N2P+ 3 104.0498 -0.02
  105.0342 C5H3N3+ 4 105.0321 19.17
  105.0444 C6H5N2+ 5 105.0447 -3.36
  106.0365 C4[13]CH3N3+ 1 106.0361 4.56
  106.0479 C5[13]CH5N2+ 1 106.0486 -6.6
  114.9605 H4O3PS+ 2 114.9613 -7.55
  116.9559 H4O3P[34]S+ 1 116.9577 -14.83
  120.0432 C7H6NO+ 3 120.0444 -9.83
  124.9813 H4N3OPS+ 5 124.9807 4.49
  130.0382 H9N3O3P+ 6 130.0376 4.88
  132.0435 H10N3O3S+ 4 132.0437 -1.88
  133.0463 CH13N2OS2+ 5 133.0464 -0.76
  134.0488 H10N3O2[18]OS+ 1 134.0485 2.35
  137.0038 C5H3N3S+ 6 137.0042 -2.94
  138.0069 C4[13]CH3N3S+ 1 138.0081 -8.68
  138.9996 C5H3N3[34]S+ 1 139.0006 -6.58
  142.9367 CH4O2PS2+ 2 142.9385 -12.72
  144.933 CH4O2PS[34]S+ 1 144.9348 -12.82
  148.0196 CH11NO3PS+ 9 148.0192 3.08
  150.0532 C9H10S+ 6 150.0498 22.89
  151.0557 C8[13]CH10S+ 1 151.0537 13.19
  152.9994 C5H3N3OS+ 6 152.9991 1.96
  153.0133 C4H10O2PS+ 7 153.0134 -0.45
  160.0487 C7H13PS+ 6 160.047 10.84
  161.0513 C6[13]CH13PS+ 1 161.0509 2.43
  164.0681 C7H16S2+ 6 164.0688 -3.93
  166.0311 H12N3O3S2+ 6 166.0315 -2.34
  170.9683 CH6N3OPS2+ 5 170.9684 -0.58
  171.0219 C6H7N2O2S+ 8 171.0223 -2.11
  198.0128 C4H10N2O3S2+ 11 198.0127 0.5
  199.0016 C9HN3O3+ 7 199.0012 1.55
  214.9377 C5H2N3OPS2+ 3 214.9371 2.81
  216.9686 C8N3O3P+ 7 216.9672 6.67
  232.9471 C9HN2O2S2+ 6 232.9474 -1.46
  233.9489 C8[13]CHN2O2S2+ 1 233.9513 -10.33
  234.9434 C9HN2O2S[34]S+ 1 234.9437 -1.36
  240.0614 C11H15NOPS+ 7 240.0606 2.94
  245.9798 C12H6O2S2+ 4 245.9804 -2.46
  247.0114 C12H9NOS2+ 7 247.012 -2.39
  259.0127 C9H12N2OPS2+ 6 259.0123 1.61
  260.9789 C7H8N3O2PS2+ 6 260.979 -0.5
  263.0067 C12H9NO2S2+ 3 263.0069 -0.75
  288.0256 C11H15NO2PS2+ 1 288.0276 -6.9
  299.0589 C12H16N2O3PS+ 2 299.0614 -8.44
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0379 5076 33
  77.0378 3732 24
  95.0493 7632 50
  104.0498 14288 94
  105.0342 11572 76
  105.0444 8668 57
  106.0365 896 5
  106.0479 832 5
  114.9605 18452 121
  116.9559 864 5
  120.0432 8632 56
  124.9813 1680 11
  130.0382 2864 18
  132.0435 151516 999
  133.0463 15432 101
  134.0488 1064 7
  137.0038 30384 200
  138.0069 2300 15
  138.9996 960 6
  142.9367 16640 109
  144.933 1220 8
  148.0196 2376 15
  150.0532 59888 394
  151.0557 7212 47
  152.9994 2028 13
  153.0133 1304 8
  160.0487 19176 126
  161.0513 1512 9
  164.0681 1296 8
  166.0311 1216 8
  170.9683 3668 24
  171.0219 5100 33
  198.0128 1568 10
  199.0016 792 5
  214.9377 1096 7
  216.9686 1516 9
  232.9471 18076 119
  233.9489 1968 12
  234.9434 1772 11
  240.0614 916 6
  245.9798 1460 9
  247.0114 992 6
  259.0127 880 5
  260.9789 2272 14
  263.0067 868 5
  288.0256 2660 17
  299.0589 964 6
//