ACCESSION: MSBNK-Eawag-EQ311504
RECORD_TITLE: Parathion; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-01vo-2910000000-4a40f241595d8b5628d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9786 H2O2P+ 1 64.9787 -1.88
  65.0385 C5H5+ 1 65.0386 -1.48
  66.0463 C5H6+ 1 66.0464 -2.14
  75.0228 C6H3+ 1 75.0229 -1.69
  76.0304 C6H4+ 1 76.0308 -4.89
  78.0338 C5H4N+ 1 78.0338 -0.58
  79.0176 C5H3O+ 1 79.0178 -2.55
  79.0543 C6H7+ 2 79.0542 0.42
  80.0495 C5H6N+ 1 80.0495 0.8
  80.9734 H2O3P+ 1 80.9736 -2.56
  82.0412 C5H6O+ 1 82.0413 -1.66
  84.0028 C4H4S+ 2 84.0028 -0.86
  92.0256 C6H4O+ 2 92.0257 -1.15
  92.0494 C6H6N+ 1 92.0495 -0.82
  93.0332 C6H5O+ 1 93.0335 -2.92
  94.0412 C6H6O+ 2 94.0413 -1.02
  96.0027 C5H4S+ 2 96.0028 -1.48
  96.9505 H2O2PS+ 1 96.9508 -3.03
  97.0106 C5H5S+ 2 97.0106 -0.39
  98.0057 C4H4NS+ 1 98.0059 -1.6
  98.0185 C5H6S+ 2 98.0185 -0.23
  98.984 H4O4P+ 1 98.9842 -1.23
  105.0699 C8H9+ 2 105.0699 0.41
  107.0493 C7H7O+ 2 107.0491 1.11
  108.0028 C6H4S+ 2 108.0028 0.07
  108.0444 C6H6NO+ 1 108.0444 -0.19
  109.0104 C6H5S+ 1 109.0106 -2.27
  109.0284 C6H5O2+ 2 109.0284 0.04
  110.0183 C6H6S+ 2 110.0185 -1.3
  111.0439 C6H7O2+ 2 111.0441 -1.22
  114.9612 H4O3PS+ 1 114.9613 -1.37
  120.0569 C8H8O+ 2 120.057 -0.64
  121.0395 C6H5N2O+ 2 121.0396 -1.15
  122.0235 C6H4NO2+ 1 122.0237 -1.35
  123.0313 C6H5NO2+ 1 123.0315 -1.54
  123.9976 C6H4OS+ 2 123.9977 -1.19
  125.0054 C6H5OS+ 2 125.0056 -1.46
  126.0132 C6H6OS+ 2 126.0134 -1.25
  127.0211 C6H7OS+ 2 127.0212 -1.2
  128.002 C5H5O2P+ 1 128.0022 -1.46
  132.9717 H6O4PS+ 2 132.9719 -1.3
  137.0166 C6H5N2S+ 2 137.0168 -1.06
  138.0008 C6H4NOS+ 1 138.0008 -0.23
  139.0085 C6H5NOS+ 1 139.0086 -1.2
  140.034 C6H6NO3+ 1 140.0342 -1.42
  150.0296 C6H4N3O2+ 1 150.0298 -1.35
  153.9956 C6H4NO2S+ 1 153.9957 -1.08
  154.9713 C6H4OPS+ 1 154.9715 -1.35
  155.9975 C6H5O3P+ 1 155.9971 2.68
  156.0112 C6H6NO2S+ 1 156.0114 -1.26
  170.9662 C6H4O2PS+ 1 170.9664 -1.31
  171.974 C6H5O2PS+ 1 171.9742 -1.15
  174.0075 C6H7O4P+ 1 174.0076 -0.96
  184.9875 C6H4NO4P+ 2 184.9872 1.59
  187.969 C6H5O3PS+ 1 187.9692 -0.71
  188.9769 C6H6O3PS+ 1 188.977 -0.2
  189.9846 C6H7O3PS+ 1 189.9848 -0.91
  198.9724 C10HNO2S+ 1 198.9723 0.95
  204.9719 C6H6O4PS+ 1 204.9719 0.13
  205.9797 C6H7O4PS+ 1 205.9797 -0.18
  216.9833 C10H3NO3S+ 1 216.9828 2.28
  217.967 C10H2O4S+ 2 217.9668 0.59
  218.9748 C6H6NO4PS+ 2 218.975 -0.67
  220.0004 C6H7NO6P+ 2 220.0005 -0.64
  221.9746 C6H7O5PS+ 1 221.9746 -0.01
  235.9775 C10H4O5S+ 2 235.9774 0.4
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  64.9786 76345.7 13
  65.0385 107277.3 19
  66.0463 68848.4 12
  75.0228 53315.5 9
  76.0304 7620.1 1
  78.0338 46425.9 8
  79.0176 6416.6 1
  79.0543 6671.8 1
  80.0495 9401.3 1
  80.9734 6399.4 1
  82.0412 8100 1
  84.0028 12179.1 2
  92.0256 54630.3 9
  92.0494 65926.7 11
  93.0332 26774.1 4
  94.0412 5600376.1 999
  96.0027 14593.1 2
  96.9505 49597.6 8
  97.0106 42360.7 7
  98.0057 15421.1 2
  98.0185 29369.3 5
  98.984 183228.5 32
  105.0699 31275.9 5
  107.0493 14271.6 2
  108.0028 15348.7 2
  108.0444 14269.3 2
  109.0104 90436 16
  109.0284 36090.6 6
  110.0183 3341932 596
  111.0439 87599.6 15
  114.9612 4126689.3 736
  120.0569 11766.8 2
  121.0395 109802.8 19
  122.0235 11752.1 2
  123.0313 3774726.5 673
  123.9976 77846.4 13
  125.0054 353231.7 63
  126.0132 234803.8 41
  127.0211 40134.5 7
  128.002 10374.7 1
  132.9717 60362.5 10
  137.0166 14652.4 2
  138.0008 105665.3 18
  139.0085 398485.4 71
  140.034 2970638.3 529
  150.0296 126628.6 22
  153.9956 185045 33
  154.9713 63193.8 11
  155.9975 73397.8 13
  156.0112 1253410.5 223
  170.9662 19478.5 3
  171.974 954703.3 170
  174.0075 1033320.9 184
  184.9875 31602.8 5
  187.969 69695.5 12
  188.9769 174008.9 31
  189.9846 1735156.9 309
  198.9724 13072.9 2
  204.9719 81574 14
  205.9797 169669.7 30
  216.9833 43893.9 7
  217.967 65243 11
  218.9748 446202.8 79
  220.0004 284311.9 50
  221.9746 51863 9
  235.9775 2458019.9 438
  253.9879 159495.3728 28
//