ACCESSION: MSBNK-Eawag-EQ311502
RECORD_TITLE: Parathion; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-000i-0190000000-af44a385ea22b6326819
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0494 C6H6N+ 1 92.0495 -0.71
  94.0411 C6H6O+ 1 94.0413 -2.3
  96.9506 H2O2PS+ 1 96.9508 -1.48
  108.0443 C6H6NO+ 1 108.0444 -0.46
  110.0183 C6H6S+ 2 110.0185 -1.48
  114.9612 H4O3PS+ 1 114.9613 -1.37
  123.0312 C6H5NO2+ 1 123.0315 -1.87
  126.0133 C6H6OS+ 2 126.0134 -0.69
  138.0007 C6H4NOS+ 1 138.0008 -0.73
  139.0085 C6H5NOS+ 1 139.0086 -0.84
  140.034 C6H6NO3+ 1 140.0342 -1.35
  156.0112 C6H6NO2S+ 1 156.0114 -1.13
  171.9743 C6H5O2PS+ 1 171.9742 0.07
  174.0079 C6H7O4P+ 1 174.0076 1.46
  189.9847 C6H7O3PS+ 1 189.9848 -0.65
  205.9798 C6H7O4PS+ 1 205.9797 0.64
  217.9667 C10H2O4S+ 2 217.9668 -0.65
  218.975 C6H6NO4PS+ 2 218.975 0.24
  220.0004 C6H7NO6P+ 2 220.0005 -0.68
  235.9775 C10H4O5S+ 2 235.9774 0.53
  253.9881 C6H9NO6PS+ 2 253.9883 -0.59
  264.0088 C8H11NO5PS+ 1 264.009 -0.97
  292.0403 C10H15NO5PS+ 1 292.0403 -0.09
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  92.0494 60041.5 2
  94.0411 415808.6 14
  96.9506 43437 1
  108.0443 36022.8 1
  110.0183 271819.6 9
  114.9612 719751.8 25
  123.0312 548936 19
  126.0133 36479.9 1
  138.0007 58989.5 2
  139.0085 47054.8 1
  140.034 1834920.4 65
  156.0112 1160974 41
  171.9743 39671.8 1
  174.0079 54215.1 1
  189.9847 1465020.9 52
  205.9798 30854.7 1
  217.9667 45839.9 1
  218.975 177126.3 6
  220.0004 108378.2 3
  235.9775 28021815.5 999
  253.9881 1766538.2 62
  264.0088 954007.4 34
  292.0403 41177.2 1
//