ACCESSION: MSBNK-CASMI_2016-SM847802
RECORD_TITLE: Ethyl azinphos; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8478

CH$NAME: Ethyl azinphos
CH$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)SCN1N=Nc2ccccc2C1=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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.896 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 346.0441
MS$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 2.3.1

PK$SPLASH: splash10-03ei-1910000000-1829acc532363009f98c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0154 H5NP+ 1 50.0154 -1.21
  51.0232 H6NP+ 1 51.0232 -1.07
  53.0388 H8NP+ 2 53.0389 -1.37
  64.9788 H2O2P+ 1 64.9787 1.94
  77.0386 C6H5+ 2 77.0386 0.42
  81.0335 C5H5O+ 2 81.0335 0.1
  94.0412 C6H6O+ 2 94.0413 -1.26
  95.0492 C6H7O+ 2 95.0491 0.36
  96.9508 H2O2PS+ 1 96.9508 0.16
  104.0495 C7H6N+ 2 104.0495 0.44
  105.0335 C7H5O+ 2 105.0335 0.34
  105.0447 C6H5N2+ 2 105.0447 0.17
  109.0106 C6H5S+ 2 109.0106 -0.09
  110.9664 CH4O2PS+ 1 110.9664 0.13
  114.9614 H4O3PS+ 1 114.9613 0.35
  120.0444 C7H6NO+ 2 120.0444 0.12
  120.9853 C5HN2S+ 2 120.9855 -1.26
  123.0267 C3H10NPS+ 2 123.0266 0.67
  124.982 C2H6O2PS+ 1 124.9821 -0.68
  126.9437 CH4OPS2+ 1 126.9436 0.88
  128.977 CH6O3PS+ 1 128.977 0.42
  130.0398 C7H4N3+ 1 130.04 -1.08
  132.0444 C8H6NO+ 2 132.0444 0.09
  135.9978 C7H4OS+ 2 135.9977 0.53
  136.0215 C7H6NS+ 2 136.0215 -0.4
  137.0056 C7H5OS+ 2 137.0056 -0.04
  142.9385 CH4O2PS2+ 1 142.9385 0.33
  142.9927 C2H8O3PS+ 1 142.9926 0.39
  148.0215 C8H6NS+ 4 148.0215 -0.2
  149.0599 C5H12NO2P+ 2 149.06 -0.52
  150.055 C8H8NO2+ 2 150.055 -0.01
  152.9828 C7H5S2+ 2 152.9827 0.63
  153.0005 C7H5O2S+ 2 153.0005 0.45
  153.0132 C4H10O2PS+ 1 153.0134 -1.3
  160.0506 C8H6N3O+ 2 160.0505 0.58
  164.0708 C5H13N2O2P+ 2 164.0709 -0.85
  166.0321 C8H8NOS+ 3 166.0321 0.19
  168.9779 C3H8NOPS2+ 2 168.9779 -0.25
  170.9698 C3H8O2PS2+ 1 170.9698 -0.17
  171.024 C4H12O3PS+ 2 171.0239 0.42
  172.9824 C6H6O2PS+ 1 172.9821 2.07
  182.0095 C4H11N2PS2+ 2 182.0096 -0.52
  182.0399 C5H13NO2PS+ 2 182.0399 -0.27
  185.0396 C5H14O3PS+ 2 185.0396 -0.01
  199.001 C5H12O2PS2+ 2 199.0011 -0.18
  214.9382 C7H4O2PS2+ 1 214.9385 -1.17
  216.9721 C4H3N5O2S2+ 2 216.9723 -0.72
  232.9492 C7H6O3PS2+ 1 232.949 0.48
  260.9804 C9H10O3PS2+ 1 260.9803 0.32
  261.976 C8H9NO3PS2+ 2 261.9756 1.46
  289.0117 C11H14O3PS2+ 2 289.0116 0.28
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0154 32734.1 3
  51.0232 49148.7 5
  53.0388 351999.3 42
  64.9788 35307.2 4
  77.0386 768000.9 93
  81.0335 36063.5 4
  94.0412 57064.4 6
  95.0492 1298168.2 158
  96.9508 1750896.5 213
  104.0495 1734334 211
  105.0335 1488818.4 181
  105.0447 468881.5 57
  109.0106 458192.9 55
  110.9664 152340.3 18
  114.9614 8188838.5 999
  120.0444 120214.2 14
  120.9853 32747.9 3
  123.0267 33911.1 4
  124.982 235667.3 28
  126.9437 47622.1 5
  128.977 584849.8 71
  130.0398 223839.3 27
  132.0444 4883695 595
  135.9978 45434.5 5
  136.0215 66275.4 8
  137.0056 5796791.5 707
  142.9385 3249579.8 396
  142.9927 207204.6 25
  148.0215 369429 45
  149.0599 123702 15
  150.055 413202.9 50
  152.9828 170049.5 20
  153.0005 282884.4 34
  153.0132 235033.8 28
  160.0506 932808.9 113
  164.0708 137877.2 16
  166.0321 493528.4 60
  168.9779 65368.2 7
  170.9698 1670536.6 203
  171.024 878511.1 107
  172.9824 137903.4 16
  182.0095 75646.2 9
  182.0399 39303.7 4
  185.0396 129634.9 15
  199.001 377770.8 46
  214.9382 116770.7 14
  216.9721 132267 16
  232.9492 2663792.8 324
  260.9804 2052453.6 250
  261.976 227510.8 27
  289.0117 534742 65
//