ACCESSION: MSBNK-Eawag-EQ311503
RECORD_TITLE: Parathion; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000l-1940000000-218556da13b43e16e2bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9786 H2O2P+ 1 64.9787 -0.81
  65.0384 C5H5+ 1 65.0386 -3.18
  66.0464 C5H6+ 1 66.0464 -0.63
  75.0228 C6H3+ 1 75.0229 -1.42
  78.0338 C5H4N+ 1 78.0338 0.06
  80.0494 C5H6N+ 1 80.0495 -0.32
  80.9733 H2O3P+ 1 80.9736 -3.17
  92.0494 C6H6N+ 1 92.0495 -1.15
  94.0412 C6H6O+ 2 94.0413 -0.92
  96.9507 H2O2PS+ 1 96.9508 -0.45
  97.0108 C5H5S+ 2 97.0106 1.57
  98.0059 C4H4NS+ 1 98.0059 0.24
  98.0183 C5H6S+ 2 98.0185 -1.25
  98.9842 H4O4P+ 1 98.9842 -0.02
  105.0698 C8H9+ 2 105.0699 -0.83
  108.0025 C6H4S+ 1 108.0028 -2.8
  108.0444 C6H6NO+ 1 108.0444 0.37
  109.0104 C6H5S+ 1 109.0106 -2.45
  110.0184 C6H6S+ 2 110.0185 -1.02
  111.0439 C6H7O2+ 2 111.0441 -1.76
  114.9612 H4O3PS+ 1 114.9613 -1.03
  121.0396 C6H5N2O+ 2 121.0396 -0.49
  122.0235 C6H4NO2+ 1 122.0237 -0.94
  123.0313 C6H5NO2+ 1 123.0315 -1.3
  123.9974 C6H4OS+ 1 123.9977 -2.88
  125.0054 C6H5OS+ 2 125.0056 -0.98
  126.0132 C6H6OS+ 2 126.0134 -1.17
  127.0211 C6H7OS+ 2 127.0212 -0.73
  132.9718 H6O4PS+ 2 132.9719 -1
  137.0165 C6H5N2S+ 2 137.0168 -2.16
  138.0007 C6H4NOS+ 1 138.0008 -0.95
  139.0085 C6H5NOS+ 1 139.0086 -1.05
  140.0341 C6H6NO3+ 1 140.0342 -1.14
  150.0298 C6H4N3O2+ 2 150.0298 -0.22
  153.9956 C6H4NO2S+ 1 153.9957 -0.62
  156.0112 C6H6NO2S+ 1 156.0114 -0.93
  171.9741 C6H5O2PS+ 1 171.9742 -1.04
  174.0076 C6H7O4P+ 1 174.0076 -0.5
  174.0219 C6H8NO3S+ 1 174.0219 -0.18
  184.9878 C6H4NO4P+ 2 184.9872 2.89
  187.9693 C6H5O3PS+ 1 187.9692 0.94
  188.9769 C6H6O3PS+ 1 188.977 -0.2
  189.9847 C6H7O3PS+ 1 189.9848 -0.6
  200.9644 C6H4NO3PS+ 2 200.9644 -0.11
  202.9976 C10H3O5+ 2 202.9975 0.59
  204.9717 C6H6O4PS+ 1 204.9719 -1.18
  205.9795 C6H7O4PS+ 1 205.9797 -1.11
  216.9828 C10H3NO3S+ 1 216.9828 -0.16
  217.9672 C6H5NO4PS+ 2 217.9671 0.22
  218.9749 C6H6NO4PS+ 2 218.975 -0.21
  220.0004 C10H4O6+ 2 220.0002 0.59
  221.9749 C6H7O5PS+ 1 221.9746 1.25
  253.9881 C6H9NO6PS+ 2 253.9883 -0.48
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  64.9786 44080.3 5
  65.0384 58607.4 6
  66.0464 38886.1 4
  75.0228 16117.7 1
  78.0338 38258.3 4
  80.0494 26375.4 3
  80.9733 25975.1 3
  92.0494 91777.5 10
  94.0412 3385917.8 403
  96.9507 38258.9 4
  97.0108 10365.8 1
  98.0059 31864.7 3
  98.0183 8800.8 1
  98.9842 83159.1 9
  105.0698 40200.6 4
  108.0025 13139.3 1
  108.0444 54175.3 6
  109.0104 46262.2 5
  110.0184 2218871.5 264
  111.0439 29593.2 3
  114.9612 3098406.7 369
  121.0396 42193.5 5
  122.0235 12873.1 1
  123.0313 2548495.4 304
  123.9974 16667.2 1
  125.0054 198629.6 23
  126.0132 189161.2 22
  127.0211 10756.4 1
  132.9718 49630.8 5
  137.0165 11314 1
  138.0007 143620 17
  139.0085 253126.8 30
  140.0341 3986827.9 475
  150.0298 57958.1 6
  153.9956 148455.8 17
  156.0112 2166620.4 258
  171.9741 419814.9 50
  174.0076 632113.6 75
  174.0219 36380.1 4
  184.9878 10166.2 1
  187.9693 75627.1 9
  188.9769 142156.6 16
  189.9847 2750115.2 328
  200.9644 14232.3 1
  202.9976 30105.6 3
  204.9717 61237.1 7
  205.9795 179107.8 21
  216.9828 54631.3 6
  217.9672 110141.8 13
  218.9749 569397.3 67
  220.0004 351452.2 41
  221.9749 30319 3
  235.9776 8373741.573 999
  253.9881 556469.4 66
//