MassBank Record: SM848001



 Fenthion; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //