ACCESSION: MSBNK-Athens_Univ-AU260805
RECORD_TITLE: Ethyl azinphos; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.225 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$FOCUSED_ION: BASE_PEAK 346.0441
MS$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$SPLASH: splash10-001i-0900000000-e4950776b64f849ab214
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0104 C6H5S+ 2 109.0106 -2.43
  120.0436 C7H6NO+ 2 120.0444 -6.74
  124.9818 C2H6O2PS+ 4 124.9821 -1.93
  126.9426 CH4OPS2+ 2 126.9436 -7.31
  132.0435 C8H6NO+ 4 132.0444 -6.84
  133.0466 C7[13]CH6NO+ 1 133.0483 -13.06
  135.9975 C7H4OS+ 6 135.9977 -1.58
  136.0195 H11NO3PS+ 8 136.0192 2.52
  137.0043 C7H5OS+ 7 137.0056 -9.2
  138.0078 C6[13]CH5OS+ 1 138.0095 -12.12
  139.0008 C7H5O[34]S+ 1 139.0019 -8.01
  142.9375 CH4O2PS2+ 2 142.9385 -6.6
  144.934 CH4O2PS[34]S+ 1 144.9348 -6.02
  148.0188 C5H8O3S+ 11 148.0189 -0.78
  150.0533 C2H17NPS2+ 6 150.0535 -0.86
  152.9808 H10O3PS2+ 7 152.9803 2.74
  152.9987 C5H3N3OS+ 7 152.9991 -2.58
  154.9704 C2H5NO3S2+ 8 154.9705 -0.77
  167.9689 C5H2N3S2+ 7 167.9685 2.63
  168.9758 C5H3N3S2+ 7 168.9763 -2.88
  170.9472 C6H4PS2+ 4 170.9487 -8.55
  170.9723 C4HN3O3S+ 5 170.9733 -6.01
  172.9817 C6H6O2PS+ 8 172.9821 -2.28
  214.9349 C10O2PS+ 3 214.9351 -0.94
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  109.0104 372 9
  120.0436 524 12
  124.9818 464 11
  126.9426 464 11
  132.0435 40348 999
  133.0466 4548 112
  135.9975 1368 33
  136.0195 304 7
  137.0043 15160 375
  138.0078 1552 38
  139.0008 864 21
  142.9375 6820 168
  144.934 480 11
  148.0188 532 13
  150.0533 1500 37
  152.9808 1044 25
  152.9987 2368 58
  154.9704 644 15
  167.9689 544 13
  168.9758 428 10
  170.9472 1220 30
  170.9723 312 7
  172.9817 952 23
  214.9349 416 10
//