ACCESSION: MSBNK-Athens_Univ-AU261606
RECORD_TITLE: Parathion-methyl; LC-ESI-QTOF; MS2; CE: Ramp 20.3-30.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.3-30.5 eV
AC$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 9.277 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$FOCUSED_ION: BASE_PEAK 228.1274
MS$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$SPLASH: splash10-0007-0960000000-941ebae380eaa451e25d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0312 C6H5NO2+ 3 123.0315 -2.56
  124.9814 C2H6O2PS+ 2 124.9821 -5.51
  127.0151 C2H8O4P+ 2 127.0155 -2.87
  142.9924 C5H4O3P+ 4 142.9893 22.08
  143.9936 C4[13]CH4O3P+ 1 143.9932 2.95
  150.0294 C8H6O3+ 3 150.0311 -11.81
  153.9648 C6H3OPS+ 1 153.9637 7.02
  153.9943 C3H6O5S+ 2 153.993 7.85
  154.9716 C6H4OPS+ 1 154.9715 0.76
  185.9531 C6H3O3PS+ 2 185.9535 -2.28
  185.9891 C7H7O2PS+ 2 185.9899 -4.48
  199.956 C6H3NO3PS+ 1 199.9566 -2.67
  214.9786 C7H6NO3PS+ 1 214.9801 -6.98
  231.983 C7H7NO4PS+ 1 231.9828 0.97
  235.9776 C6H7NO5PS+ 1 235.9777 -0.47
  249.9932 C7H9NO5PS+ 1 249.9934 -0.8
  251.0001 C6[13]CH9NO5PS+ 1 250.9973 11.21
  251.9955 C7H9NO5P[34]S+ 1 251.9897 22.86
  264.0095 C8H11NO5PS+ 1 264.009 1.78
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  123.0312 764 102
  124.9814 1872 250
  127.0151 1208 161
  142.9924 7452 999
  143.9936 312 41
  150.0294 752 100
  153.9648 328 43
  153.9943 480 64
  154.9716 780 104
  185.9531 320 42
  185.9891 1460 195
  199.956 616 82
  214.9786 636 85
  231.983 488 65
  235.9776 528 70
  249.9932 7436 996
  251.0001 380 50
  251.9955 384 51
  264.0095 1792 240
//