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MassBank Record: MSBNK-Athens_Univ-AU315506

Fenthion; LC-ESI-QTOF; MS2; CE: Ramp 20.8-31.3 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU315506
RECORD_TITLE: Fenthion; LC-ESI-QTOF; MS2; CE: Ramp 20.8-31.3 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3155

CH$NAME: Fenthion
CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O3PS2
CH$EXACT_MASS: 278.0200230
CH$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 D07950
CH$LINK: PUBCHEM CID:3346
CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3229
CH$LINK: COMPTOX DTXSID8020620

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.8-31.3 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.060 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 326.1756
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0920000000-8a1299bc8dadd71acd41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9796 CHS+ 1 44.9793 6.65
  58.9939 C2H3S+ 1 58.995 -18.41
  78.9937 CH4O2P+ 1 78.9943 -8.68
  91.0546 C7H7+ 1 91.0542 3.71
  97.0103 C5H5S+ 1 97.0106 -3.79
  105.0708 C8H9+ 2 105.0699 8.6
  106.0734 C7[13]CH9+ 1 106.0738 -3.64
  121.0092 H10O3PS+ 3 121.0083 7.4
  122.0174 C7H6S+ 3 122.0185 -8.92
  123.0252 C7H7S+ 3 123.0263 -9.14
  124.0324 C6[13]CH7S+ 1 124.0302 17.86
  124.981 C2H6O2PS+ 2 124.9821 -8.46
  125.0405 H14O3PS+ 3 125.0396 7.75
  127.0151 C9H3O+ 1 127.0178 -21.88
  135.0256 C8H7S+ 2 135.0263 -5.08
  136.0331 C8H8S+ 2 136.0341 -7.24
  137.0409 C8H9S+ 2 137.0419 -7.7
  138.049 C8H10S+ 2 138.0498 -5.71
  139.0521 C7[13]CH10S+ 1 139.0537 -11.33
  140.045 C8H10[34]S+ 1 140.0461 -8.25
  142.9919 C2H8O3PS+ 3 142.9926 -4.83
  143.9937 C[13]CH8O3PS+ 1 143.9965 -19.77
  144.9877 C2H8O3P[34]S+ 1 144.989 -8.63
  149.0224 C2H14OPS2+ 2 149.0218 4.15
  153.0358 C8H9OS+ 1 153.0369 -6.74
  153.9893 C7H6S2+ 3 153.9905 -7.81
  154.0396 C7[13]CH9OS+ 1 154.0408 -7.72
  154.993 C3H8O3PS+ 4 154.9926 2.18
  155.0324 C8H9O[34]S+ 1 155.0332 -4.96
  155.9862 C7H6S[34]S+ 1 155.9869 -4.56
  168.9861 C7H6OPS+ 2 168.9871 -5.95
  169.0132 C8H9S2+ 2 169.014 -4.86
  169.9893 C6[13]CH6OPS+ 1 169.9911 -10.22
  170.0167 C7[13]CH9S2+ 1 170.0179 -7.04
  170.9841 C7H6OP[34]S+ 1 170.9835 3.46
  171.0087 C8H9S[34]S+ 1 171.0104 -9.76
  172.013 C4H13OPS2+ 3 172.014 -5.89
  185.0441 C9H13S2+ 2 185.0453 -6.51
  185.9884 C7H7O2PS+ 2 185.9899 -7.9
  200.0048 C8H9O2PS+ 2 200.0055 -3.54
  201.01 C7[13]CH9O2PS+ 1 201.0094 2.66
  201.9664 C7H7OPS2+ 2 201.967 -3.2
  214.9741 C8H8OPS2+ 1 214.9749 -3.73
  216.97 C8H8OPS[34]S+ 1 216.9712 -5.51
  231.0224 C9H12O3PS+ 2 231.0239 -6.73
  231.9767 C8H9O2PS2+ 1 231.9776 -4.03
  232.0318 C9H13O3PS+ 1 232.0318 0.3
  232.9833 C7[13]CH9O2PS2+ 1 232.9815 7.59
  233.9733 C8H9O2PS[34]S+ 1 233.974 -2.71
  247.0007 C9H12O2PS2+ 1 247.0011 -1.63
  248.0026 C8[13]CH12O2PS2+ 1 248.005 -9.71
  248.9967 C9H12O2PS[34]S+ 1 248.9974 -2.9
  265.0101 C9H14O3PS2+ 1 265.0116 -5.69
  279.0266 C10H16O3PS2+ 1 279.0273 -2.43
  280.0301 C9[13]CH16O3PS2+ 1 280.0312 -3.96
  281.0239 C10H16O3PS[34]S+ 1 281.0236 0.89
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  44.9796 1424 11
  58.9939 648 5
  78.9937 4472 36
  91.0546 1144 9
  97.0103 1404 11
  105.0708 10680 86
  106.0734 1112 9
  121.0092 2328 18
  122.0174 3236 26
  123.0252 5488 44
  124.0324 632 5
  124.981 13488 109
  125.0405 4388 35
  127.0151 28016 227
  135.0256 1232 10
  136.0331 1644 13
  137.0409 7260 58
  138.049 41812 339
  139.0521 2516 20
  140.045 980 7
  142.9919 48548 394
  143.9937 1228 9
  144.9877 1872 15
  149.0224 928 7
  153.0358 47304 383
  153.9893 7768 63
  154.0396 3756 30
  154.993 1136 9
  155.0324 1524 12
  155.9862 976 7
  168.9861 18120 147
  169.0132 123072 999
  169.9893 1532 12
  170.0167 14400 116
  170.9841 660 5
  171.0087 9916 80
  172.013 688 5
  185.0441 5044 40
  185.9884 1060 8
  200.0048 7836 63
  201.01 1020 8
  201.9664 728 5
  214.9741 7404 60
  216.97 800 6
  231.0224 900 7
  231.9767 13060 106
  232.0318 1184 9
  232.9833 1560 12
  233.9733 836 6
  247.0007 51256 416
  248.0026 4776 38
  248.9967 3680 29
  265.0101 2296 18
  279.0266 15460 125
  280.0301 1676 13
  281.0239 1156 9
//

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