ACCESSION: MSBNK-Athens_Univ-AU261602
RECORD_TITLE: Parathion-methyl; LC-ESI-QTOF; MS2; CE: 20 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 2616

CH$NAME: Parathion-methyl
CH$NAME: Methyl parathion
CH$NAME: dimethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀NO₅PS
CH$EXACT_MASS: 263.0017300
CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
CH$LINK: CAS 298-00-0
CH$LINK: CHEBI 38746
CH$LINK: KEGG C14228
CH$LINK: PUBCHEM CID:4130
CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3987
CH$LINK: COMPTOX DTXSID1020855

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.312 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$FOCUSED_ION: BASE_PEAK 228.1276
MS$FOCUSED_ION: PRECURSOR_M/Z 264.009
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$SPLASH: splash10-0002-0490000000-467413d876bb4acf1192
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0305 C6H5NO2+ 3 123.0315 -7.83
  124.9811 C2H6O2PS+ 2 124.9821 -7.42
  142.9915 C8H2NP+ 4 142.9919 -3.18
  144.9884 C5H6OPS+ 1 144.9871 8.3
  185.9898 C7H7O2PS+ 2 185.9899 -0.39
  199.9552 C6H3NO3PS+ 1 199.9566 -6.66
  218.0174 C8H11O3PS+ 2 218.0161 5.89
  231.9815 C7H7NO4PS+ 1 231.9828 -5.63
  249.9925 C7H9NO5PS+ 1 249.9934 -3.36
  250.997 C6[13]CH9NO5PS+ 1 250.9973 -1.03
  264.0079 C8H11NO5PS+ 1 264.009 -4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  123.0305 532 68
  124.9811 2240 286
  142.9915 1012 129
  144.9884 316 40
  185.9898 1164 149
  199.9552 480 61
  218.0174 312 39
  231.9815 724 92
  249.9925 7804 999
  250.997 600 76
  264.0079 2252 288
//