ACCESSION: MSBNK-Athens_Univ-AU261605
RECORD_TITLE: Parathion-methyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.271 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$FOCUSED_ION: BASE_PEAK 228.1273
MS$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$SPLASH: splash10-0udi-0900000000-a3f8d21b4ea1ed136f26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9816 C2H6O2PS+ 2 124.9821 -3.33
  153.9605 C5NO3S+ 2 153.9593 7.25
  154.9691 C5HNO3S+ 2 154.9672 12.22
  185.9534 C6H3O3PS+ 2 185.9535 -0.68
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  124.9816 432 410
  153.9605 548 520
  154.9691 1052 999
  185.9534 308 292
//