ACCESSION: MSBNK-UFZ-WANA0866237762PH
RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0uy3-2920000000-fe57334dcfa4aa630237
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.34
  58.995 C2H3S+ 1 58.995 -0.14
  62.0185 C2H6S+ 1 62.0185 0.74
  77.0388 C6H5+ 1 77.0386 3.25
  78.0466 C6H6+ 1 78.0464 2.94
  78.9947 CH4O2P+ 1 78.9943 4
  79.0545 C6H7+ 1 79.0542 3.79
  81.0702 C6H9+ 1 81.0699 4.39
  91.0546 C7H7+ 1 91.0542 4.29
  92.0624 C7H8+ 1 92.0621 3.74
  93.0703 C7H9+ 1 93.0699 4.1
  97.0111 C5H5S+ 1 97.0106 4.28
  103.0547 C8H7+ 1 103.0542 4.51
  104.0625 C8H8+ 1 104.0621 4.1
  105.0338 C7H5O+ 1 105.0335 3.34
  105.0703 C8H9+ 1 105.0699 3.91
  107.0495 C7H7O+ 1 107.0491 3.28
  109.0111 C6H5S+ 1 109.0106 4.31
  109.0652 C7H9O+ 1 109.0648 3.98
  110.0189 C6H6S+ 1 110.0185 4
  121.0111 C7H5S+ 1 121.0106 3.83
  122.019 C7H6S+ 1 122.0185 4.23
  123.0265 C7H7S+ 1 123.0263 1.9
  124.9826 C2H6O2PS+ 1 124.9821 4.14
  125.0425 C7H9S+ 1 125.0419 4.13
  135.0268 C8H7S+ 1 135.0263 3.55
  136.0347 C8H8S+ 1 136.0341 4.53
  137.0426 C8H9S+ 1 137.0419 4.5
  138.0139 C7H6OS+ 1 138.0134 3.97
  138.0503 C8H10S+ 1 138.0498 3.79
  142.9932 C2H8O3PS+ 1 142.9926 4.07
  152.0294 C8H8OS+ 1 152.029 2.62
  153.0106 C7H6O2P+ 1 153.01 4.09
  153.0375 C8H9OS+ 1 153.0369 4.29
  154.0453 C8H10OS+ 1 154.0447 4.15
  154.9717 C6H4OPS+ 1 154.9715 1.59
  167.98 C7H5OPS+ 1 167.9793 4.01
  168.9877 C7H6OPS+ 1 168.9871 3.54
  183.0213 C8H8O3P+ 1 183.0206 4.06
  184.9826 C7H6O2PS+ 1 184.9821 3.07
  185.9907 C7H7O2PS+ 1 185.9899 4.29
  200.0063 C8H9O2PS+ 1 200.0055 3.98
  200.9778 C7H6O3PS+ 1 200.977 4.24
  214.9936 C8H8O3PS+ 1 214.9926 4.42
  216.0013 C8H9O3PS+ 1 216.0005 3.91
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0386 1118.1 10
  58.995 5524.1 54
  62.0185 1258.8 12
  77.0388 8374.2 82
  78.0466 7317.9 71
  78.9947 12155.6 119
  79.0545 10678.3 104
  81.0702 2790.7 27
  91.0546 39191.4 385
  92.0624 2477.9 24
  93.0703 9910.7 97
  97.0111 43844.6 430
  103.0547 11130.2 109
  104.0625 11623.3 114
  105.0338 2706.1 26
  105.0703 3666.2 36
  107.0495 3630.5 35
  109.0111 9927.5 97
  109.0652 7850.9 77
  110.0189 32466.2 319
  121.0111 7253.5 71
  122.019 27640.5 271
  123.0265 2389.3 23
  124.9826 18240.7 179
  125.0425 49185.4 483
  135.0268 5621.7 55
  136.0347 2510.7 24
  137.0426 8945.3 87
  138.0139 12384.5 121
  138.0503 7049.9 69
  142.9932 16345.9 160
  152.0294 2148 21
  153.0106 13045.7 128
  153.0375 101655.6 999
  154.0453 4041 39
  154.9717 1088.8 10
  167.98 2548.7 25
  168.9877 9818.6 96
  183.0213 5712.4 56
  184.9826 3382 33
  185.9907 73023.1 717
  200.0063 10564.1 103
  200.9778 11074.1 108
  214.9936 5963 58
  216.0013 75132.2 738
//