ACCESSION: MSBNK-UFZ-WANA086625AF82PH
RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0w4v-4900000000-4242341f14c2a2d8e3d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 1.93
  77.0389 C6H5+ 1 77.0386 4.74
  78.0467 C6H6+ 1 78.0464 4.02
  78.9947 CH4O2P+ 1 78.9943 4.39
  79.0546 C6H7+ 1 79.0542 4.47
  81.0703 C6H9+ 1 81.0699 4.96
  91.0547 C7H7+ 1 91.0542 4.88
  92.0623 C7H8+ 1 92.0621 3.24
  97.0111 C5H5S+ 1 97.0106 4.52
  103.0547 C8H7+ 1 103.0542 4.96
  104.0625 C8H8+ 1 104.0621 4.03
  107.0496 C7H7O+ 1 107.0491 4.42
  109.0112 C6H5S+ 1 109.0106 4.66
  109.065 C7H9O+ 1 109.0648 2.37
  110.019 C6H6S+ 1 110.0185 4.48
  122.0191 C7H6S+ 1 122.0185 4.8
  123.0266 C7H7S+ 1 123.0263 2.65
  124.9827 C2H6O2PS+ 1 124.9821 4.81
  125.0425 C7H9S+ 1 125.0419 4.49
  135.0267 C8H7S+ 1 135.0263 2.76
  138.0138 C7H6OS+ 1 138.0134 3.3
  138.0501 C8H10S+ 1 138.0498 2.25
  139.0218 C7H7OS+ 1 139.0212 4.26
  142.9933 C2H8O3PS+ 1 142.9926 4.39
  153.0106 C7H6O2P+ 1 153.01 3.89
  153.0376 C8H9OS+ 1 153.0369 4.79
  184.9826 C7H6O2PS+ 1 184.9821 2.83
  185.9907 C7H7O2PS+ 1 185.9899 4.21
  214.993 C8H8O3PS+ 1 214.9926 1.51
  216.0013 C8H9O3PS+ 1 216.0005 4.05
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.9951 2991.3 114
  77.0389 6799.7 261
  78.0467 7931.7 304
  78.9947 6876.4 264
  79.0546 5262.6 202
  81.0703 1745.8 67
  91.0547 24685 948
  92.0623 3028.5 116
  97.0111 19267.3 740
  103.0547 5503 211
  104.0625 5043 193
  107.0496 2579.3 99
  109.0112 7407.9 284
  109.065 2217.6 85
  110.019 26003.8 999
  122.0191 13380.2 514
  123.0266 1196.1 45
  124.9827 4828.3 185
  125.0425 20667.4 793
  135.0267 1223.1 46
  138.0138 5850 224
  138.0501 1682.2 64
  139.0218 4709.7 180
  142.9933 4036.8 155
  153.0106 8324.7 319
  153.0376 25240.4 969
  184.9826 1812.6 69
  185.9907 25109.8 964
  214.993 2629.7 101
  216.0013 11227.6 431
//