ACCESSION: MSBNK-CASMI_2016-SM848001
RECORD_TITLE: Fenthion; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8480

CH$NAME: Fenthion
CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-$l^{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅O₃PS₂
CH$EXACT_MASS: 278.02002
CH$SMILES: COP(=S)(OC)Oc1ccc(SC)c(C)c1
CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3
CH$LINK: CAS 55-38-9
CH$LINK: CHEBI 34761
CH$LINK: KEGG D07950
CH$LINK: PUBCHEM CID:3346
CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3229
CH$LINK: COMPTOX DTXSID8020620

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.290 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 279.0272
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001i-0290000000-9da11dc2725fc111b8c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 2.47
  61.0108 C2H5S+ 1 61.0106 2.57
  62.0187 C2H6S+ 1 62.0185 2.87
  77.0388 C6H5+ 1 77.0386 2.6
  78.0466 C6H6+ 1 78.0464 2.38
  78.9944 CH4O2P+ 1 78.9943 0.64
  79.0543 C6H7+ 1 79.0542 0.82
  91.0542 C7H7+ 1 91.0542 -0.09
  92.0621 C7H8+ 1 92.0621 0.23
  93.01 C2H6O2P+ 1 93.01 0.21
  93.0699 C7H9+ 1 93.0699 -0.2
  95.0492 C6H7O+ 1 95.0491 0.92
  97.0107 C5H5S+ 1 97.0106 0.08
  103.0542 C8H7+ 1 103.0542 -0.4
  104.062 C8H8+ 1 104.0621 -0.47
  105.0699 C8H9+ 1 105.0699 0.05
  107.0492 C7H7O+ 1 107.0491 0.13
  109.0107 C6H5S+ 1 109.0106 0.81
  109.0648 C7H9O+ 1 109.0648 -0.21
  110.0183 C6H6S+ 1 110.0185 -1.54
  121.0106 C7H5S+ 1 121.0106 -0.04
  122.0184 C7H6S+ 1 122.0185 -0.34
  124.982 C2H6O2PS+ 1 124.9821 -0.31
  125.0419 C7H9S+ 1 125.0419 -0.07
  135.0262 C8H7S+ 1 135.0263 -0.84
  136.0344 C8H8S+ 1 136.0341 1.93
  137.0419 C8H9S+ 1 137.0419 -0.32
  138.0133 C7H6OS+ 1 138.0134 -0.75
  138.0497 C8H10S+ 1 138.0498 -0.25
  142.9926 C2H8O3PS+ 1 142.9926 -0.03
  149.0233 C8H5O3+ 1 149.0233 0.09
  152.0291 C8H8OS+ 1 152.029 0.67
  153.0368 C8H9OS+ 1 153.0369 -0.11
  154.0444 C8H10OS+ 1 154.0447 -1.57
  155.0525 C8H11OS+ 1 155.0525 -0.06
  157.0083 C3H10O3PS+ 1 157.0083 -0.15
  168.9871 C7H6OPS+ 1 168.9871 -0.19
  183.0207 C8H8O3P+ 1 183.0206 0.78
  185.0456 C9H13S2+ 1 185.0453 1.29
  185.9899 C7H7O2PS+ 1 185.9899 0.03
  198.9979 C8H8O2PS+ 1 198.9977 1.12
  200.0055 C8H9O2PS+ 1 200.0055 -0.23
  200.9771 C7H6O3PS+ 1 200.977 0.36
  201.0136 C8H10O2PS+ 1 201.0134 1.08
  201.0464 C4H14N2O3PS+ 2 201.0457 3.44
  213.0131 C9H10O2PS+ 1 213.0134 -1.3
  214.9924 C8H8O3PS+ 1 214.9926 -1.27
  216.0005 C8H9O3PS+ 1 216.0005 0.18
  217.0083 C8H10O3PS+ 1 217.0083 0.06
  219.0238 C8H12O3PS+ 1 219.0239 -0.59
  219.0569 C4H16N2O4PS+ 2 219.0563 2.97
  231.024 C9H12O3PS+ 1 231.0239 0.11
  231.9774 C8H9O2PS2+ 1 231.9776 -1.03
  247.0012 C9H12O2PS2+ 1 247.0011 0.43
  264.0043 C9H13O3PS2+ 1 264.0038 1.94
  279.0274 C10H16O3PS2+ 1 279.0273 0.21
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  58.9951 310939.7 9
  61.0108 127209.8 4
  62.0187 52378.3 1
  77.0388 32546.1 1
  78.0466 53852.3 1
  78.9944 280005.2 8
  79.0543 98635.3 3
  91.0542 622347.3 19
  92.0621 32924.1 1
  93.01 61601.6 1
  93.0699 279270.9 8
  95.0492 55859 1
  97.0107 850729.9 26
  103.0542 356406.8 11
  104.062 255597.4 8
  105.0699 68863.1 2
  107.0492 86255.9 2
  109.0107 141608.3 4
  109.0648 260128.5 8
  110.0183 121886 3
  121.0106 50473.7 1
  122.0184 460848.6 14
  124.982 376445.1 11
  125.0419 791513.8 25
  135.0262 167642.9 5
  136.0344 64619.5 2
  137.0419 637970.9 20
  138.0133 232457.8 7
  138.0497 425303.4 13
  142.9926 2041150.4 64
  149.0233 264271.4 8
  152.0291 31564.4 1
  153.0368 7299024.5 231
  154.0444 167134.5 5
  155.0525 657033 20
  157.0083 165354.1 5
  168.9871 1216231.2 38
  183.0207 187820 5
  185.0456 63920.5 2
  185.9899 1685009.6 53
  198.9979 175949.3 5
  200.0055 978582.4 31
  200.9771 266229.5 8
  201.0136 129099.2 4
  201.0464 197510.7 6
  213.0131 70018.9 2
  214.9924 33845.1 1
  216.0005 14265214 452
  217.0083 614754.1 19
  219.0238 64604.5 2
  219.0569 231996.9 7
  231.024 31513504 999
  231.9774 102245.5 3
  247.0012 503034.3 15
  264.0043 64438.1 2
  279.0274 15128439 479
//