ACCESSION: MSBNK-UFZ-WANA0866213166PH
RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Fenthion
CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅O₃PS₂
CH$EXACT_MASS: 278.02002297
CH$SMILES: COP(=S)(OC)OC1=CC=C(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 C14420
CH$LINK: PUBCHEM CID:3346
CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3229
CH$LINK: COMPTOX DTXSID8020620

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.166 min

MS$FOCUSED_ION: BASE_PEAK 279.0282
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5561889
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 3.11.2

PK$SPLASH: splash10-0uxr-2930000000-df615fbcb249cc91d470
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.21
  58.9949 C2H3S+ 1 58.995 -1.37
  62.0183 C2H6S+ 1 62.0185 -3.32
  77.0387 C6H5+ 1 77.0386 1.47
  78.0465 C6H6+ 1 78.0464 1.57
  78.9945 CH4O2P+ 1 78.9943 1.78
  79.0544 C6H7+ 1 79.0542 1.57
  81.07 C6H9+ 1 81.0699 1.19
  91.0544 C7H7+ 1 91.0542 2.2
  92.0622 C7H8+ 1 92.0621 1.66
  93.0701 C7H9+ 1 93.0699 2.05
  97.0109 C5H5S+ 1 97.0106 2.16
  103.0544 C8H7+ 1 103.0542 2.14
  104.0623 C8H8+ 1 104.0621 2.27
  105.0335 C7H5O+ 1 105.0335 -0.07
  105.0701 C8H9+ 1 105.0699 2.24
  107.0494 C7H7O+ 1 107.0491 2.06
  109.0109 C6H5S+ 1 109.0106 2.07
  109.0651 C7H9O+ 1 109.0648 2.72
  110.0187 C6H6S+ 1 110.0185 1.78
  121.011 C7H5S+ 1 121.0106 2.5
  122.0187 C7H6S+ 1 122.0185 2.11
  123.0266 C7H7S+ 1 123.0263 2.46
  124.9823 C2H6O2PS+ 1 124.9821 2
  125.0422 C7H9S+ 1 125.0419 2.17
  135.0266 C8H7S+ 1 135.0263 2.08
  136.0343 C8H8S+ 1 136.0341 1.5
  137.0422 C8H9S+ 1 137.0419 2.16
  138.0137 C7H6OS+ 1 138.0134 2.42
  138.0501 C8H10S+ 1 138.0498 2.02
  139.0216 C7H7OS+ 1 139.0212 2.62
  142.993 C2H8O3PS+ 1 142.9926 2.26
  149.0238 C8H5O3+ 1 149.0233 3.13
  152.0297 C8H8OS+ 1 152.029 4.23
  153.0103 C7H6O2P+ 1 153.01 2.19
  153.0372 C8H9OS+ 1 153.0369 2.3
  154.0449 C8H10OS+ 1 154.0447 1.48
  154.9721 C6H4OPS+ 1 154.9715 3.66
  167.9795 C7H5OPS+ 1 167.9793 0.84
  168.9875 C7H6OPS+ 1 168.9871 2.28
  183.021 C8H8O3P+ 1 183.0206 2.56
  184.9826 C7H6O2PS+ 1 184.9821 3.16
  185.9903 C7H7O2PS+ 1 185.9899 2.41
  200.006 C8H9O2PS+ 1 200.0055 2.31
  200.9774 C7H6O3PS+ 1 200.977 2.27
  214.9932 C8H8O3PS+ 1 214.9926 2.57
  216.0009 C8H9O3PS+ 1 216.0005 2.15
  231.0244 C9H12O3PS+ 1 231.0239 2.17
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.0385 1090.7 3
  58.9949 12203.6 40
  62.0183 1129 3
  77.0387 8742.5 28
  78.0465 4951.7 16
  78.9945 18646.7 61
  79.0544 11712.6 38
  81.07 2459.4 8
  91.0544 55803.1 184
  92.0622 4875.7 16
  93.0701 23458.1 77
  97.0109 69514.6 230
  103.0544 23755.8 78
  104.0623 22633.3 74
  105.0335 3574.2 11
  105.0701 4881.6 16
  107.0494 5220.5 17
  109.0109 12375.1 40
  109.0651 12195.3 40
  110.0187 22399.2 74
  121.011 5544.2 18
  122.0187 38155.1 126
  123.0266 1378.1 4
  124.9823 50524.2 167
  125.0422 75901.6 251
  135.0266 11496.7 38
  136.0343 5952.4 19
  137.0422 33219.7 109
  138.0137 19728.1 65
  138.0501 19686.9 65
  139.0216 4473.6 14
  142.993 42727.7 141
  149.0238 2488.2 8
  152.0297 2946.7 9
  153.0103 16984.9 56
  153.0372 292650.2 968
  154.0449 9621 31
  154.9721 1195.4 3
  167.9795 1711.8 5
  168.9875 22819.9 75
  183.021 11928.8 39
  184.9826 4011.1 13
  185.9903 125352.1 414
  200.006 37744.3 124
  200.9774 19179.6 63
  214.9932 6868.3 22
  216.0009 301779.8 999
  231.0244 11918.1 39
//