ACCESSION: MSBNK-Eawag-EQ311501
RECORD_TITLE: Parathion; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3115

CH$NAME: Parathion
CH$NAME: diethoxy-(4-nitrophenoxy)-sulfanylidene-$l^{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄NO₅PS
CH$EXACT_MASS: 291.03303
CH$SMILES: S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC
CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
CH$LINK: CAS 56-38-2
CH$LINK: CHEBI 27928
CH$LINK: HMDB HMDB01355
CH$LINK: KEGG C06604
CH$LINK: PUBCHEM CID:991
CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13844817
CH$LINK: COMPTOX DTXSID7021100

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 292.0402
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0403
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-01p9-0090000000-fe8742077ddcdaa84280
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0306 C6H4+ 1 76.0308 -1.47
  94.0412 C6H6O+ 2 94.0413 -0.81
  96.9505 H2O2PS+ 1 96.9508 -2.3
  110.0184 C6H6S+ 2 110.0185 -0.75
  114.9612 H4O3PS+ 1 114.9613 -0.85
  139.026 C6H5NO3+ 1 139.0264 -2.62
  140.0339 C6H6NO3+ 1 140.0342 -2.64
  156.0111 C6H6NO2S+ 1 156.0114 -1.77
  189.9845 C6H7O3PS+ 1 189.9848 -1.44
  235.9775 C10H4O5S+ 2 235.9774 0.57
  253.9882 C6H9NO6PS+ 2 253.9883 -0.36
  264.0088 C8H11NO5PS+ 1 264.009 -0.86
  268.0034 C7H11NO6PS+ 2 268.0039 -1.94
  282.0192 C8H13NO6PS+ 2 282.0196 -1.28
  292.04 C10H15NO5PS+ 1 292.0403 -0.98
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  76.0306 21769.7 1
  94.0412 89176.2 4
  96.9505 40853.8 2
  110.0184 33420.2 1
  114.9612 55642 2
  139.026 29314.7 1
  140.0339 115029.3 6
  156.0111 70323.8 3
  189.9845 94624.7 5
  235.9775 18691632.7 999
  253.9882 944393.4 50
  264.0088 11887035.8 635
  268.0034 34816.5 1
  282.0192 83103.7 4
  292.04 5087573 271
//