ACCESSION: MSBNK-CASMI_2016-SM847302
RECORD_TITLE: Azinphos methyl; 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 8473

CH$NAME: Azinphos methyl
CH$NAME: Azinphos-methyl
CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂N₃O₃PS₂
CH$EXACT_MASS: 317.00577
CH$SMILES: COP(=S)(OC)SCN1N=Nc2ccccc2C1=O
CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
CH$LINK: CAS 86-50-0
CH$LINK: CHEBI 2953
CH$LINK: KEGG C11018
CH$LINK: PUBCHEM CID:2268
CH$LINK: INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2181
CH$LINK: COMPTOX DTXSID3020122

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 10.778 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 318.0129
MS$FOCUSED_ION: PRECURSOR_M/Z 318.013
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$SPLASH: splash10-000x-1900000000-562cf142df96a1aa92d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0233 H6NP+ 1 51.0232 0.64
  53.0388 H8NP+ 2 53.0389 -1.45
  62.0187 C2H6S+ 1 62.0185 3.18
  62.9996 CH4OP+ 1 62.9994 3.4
  77.0386 C6H5+ 2 77.0386 0.62
  78.034 CH7N2P+ 2 78.0341 -1.27
  78.9944 CH4O2P+ 1 78.9943 0.54
  81.0336 C5H5O+ 2 81.0335 0.94
  93.01 C2H6O2P+ 1 93.01 0.54
  94.0414 C6H6O+ 2 94.0413 1.42
  95.0492 C6H7O+ 2 95.0491 0.44
  104.0495 C7H6N+ 2 104.0495 0.22
  105.0335 C7H5O+ 2 105.0335 0.34
  105.0448 C6H5N2+ 2 105.0447 0.61
  109.0651 C3H12NOP+ 2 109.0651 -0.26
  120.0446 C3H9N2OP+ 2 120.0447 -1.13
  124.9821 C2H6O2PS+ 1 124.9821 0.24
  130.0401 C7H4N3+ 2 130.04 0.79
  132.0444 C8H6NO+ 2 132.0444 0.2
  135.0441 C8H7O2+ 2 135.0441 0.31
  137.0056 C7H5OS+ 2 137.0056 0.07
  142.9927 C2H8O3PS+ 1 142.9926 0.29
  148.0215 C8H6NS+ 4 148.0215 -0.1
  150.0551 C8H8NO2+ 2 150.055 0.7
  151.9927 C7H4O2S+ 2 151.9927 0.12
  154.0087 C3H9NO2PS+ 2 154.0086 0.33
  157.0084 C3H10O3PS+ 1 157.0083 0.73
  160.0507 C8H6N3O+ 1 160.0505 0.77
  164.0705 C9H10NO2+ 2 164.0706 -0.35
  167.0162 C8H7O2S+ 2 167.0161 0.43
  167.9698 C7H4OS2+ 2 167.9698 0.03
  170.9698 C3H8O2PS2+ 1 170.9698 0.27
  182.9934 C8H7OS2+ 2 182.9933 0.81
  260.9805 C9H10O3PS2+ 1 260.9803 0.56
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51.0233 53545 8
  53.0388 329247.1 50
  62.0187 103170.8 15
  62.9996 15660.3 2
  77.0386 528865.6 81
  78.034 15130.5 2
  78.9944 815532.9 125
  81.0336 27798.7 4
  93.01 137853.3 21
  94.0414 73102.6 11
  95.0492 1050749.9 161
  104.0495 1315424.9 202
  105.0335 1121831.2 172
  105.0448 352980.7 54
  109.0651 15395.2 2
  120.0446 118024.9 18
  124.9821 1483448.4 227
  130.0401 206042.7 31
  132.0444 4382163.5 673
  135.0441 111817.9 17
  137.0056 73569.1 11
  142.9927 6501150.5 999
  148.0215 111583.2 17
  150.0551 462002.6 70
  151.9927 67565.2 10
  154.0087 17665.9 2
  157.0084 576270.1 88
  160.0507 818318.1 125
  164.0705 130959.3 20
  167.0162 1071136.4 164
  167.9698 60022.2 9
  170.9698 652905.9 100
  182.9934 308758.5 47
  260.9805 1608638.8 247
//