ACCESSION: MSBNK-Eawag-EQ370303
RECORD_TITLE: Fenamiphos-sulfone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3703

CH$NAME: Fenamiphos-sulfone
CH$NAME: Fenamiphos sulphone
CH$NAME: Ethyl 3-methyl-4-(methylsulfonyl)phenyl isopropylphosphoramidate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₂NO₅PS
CH$EXACT_MASS: 335.09563
CH$SMILES: CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C
CH$IUPAC: InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)
CH$LINK: CAS 31972-44-8
CH$LINK: PUBCHEM CID:36028
CH$LINK: INCHIKEY LVNYJXIBJFXIRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33142
CH$LINK: COMPTOX DTXSID3037547

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 336.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1029
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 1.9.6

PK$SPLASH: splash10-00kr-0950000000-400d232ee15bd1df255e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.42
  60.0808 C3H10N+ 1 60.0808 0.4
  65.0383 C5H5+ 1 65.0386 -4.56
  78.9848 CH3O2S+ 1 78.9848 -0.09
  79.9896 H3NO2P+ 2 79.9896 -0.39
  91.054 C7H7+ 1 91.0542 -2.71
  98.0002 H5NO3P+ 2 98.0002 0.24
  105.0699 C8H9+ 2 105.0699 0.32
  107.0491 C7H7O+ 2 107.0491 -0.39
  107.073 C7H9N+ 1 107.073 -0.01
  108.057 C7H8O+ 2 108.057 0.03
  109.0648 C7H9O+ 2 109.0648 0.35
  112.0158 CH7NO3P+ 2 112.0158 0.21
  117.0699 C9H9+ 2 117.0699 -0.14
  118.0778 C9H10+ 2 118.0777 0.66
  119.0605 C7H7N2+ 2 119.0604 0.63
  121.0648 C8H9O+ 2 121.0648 -0.01
  123.0441 C7H7O2+ 2 123.0441 0.52
  123.0804 C8H11O+ 2 123.0804 -0.66
  135.0804 C9H11O+ 2 135.0804 -0.23
  136.0885 C5H15NOP+ 2 136.0886 -0.79
  139.0213 C7H7OS+ 2 139.0212 0.34
  140.047 C3H11NO3P+ 2 140.0471 -0.76
  153.01 C7H6O2P+ 1 153.01 -0.08
  167.0528 C5H14NOPS+ 2 167.0528 -0.44
  170.0128 C7H7O3P+ 1 170.0127 0.11
  170.0366 C7H9NO2P+ 2 170.0365 0.46
  171.0207 C7H8O3P+ 1 171.0206 0.78
  175.0155 C6H8O4P+ 1 175.0155 -0.07
  184.9999 C7H6O4P+ 1 184.9998 0.64
  185.0267 C8H9O3S+ 2 185.0267 -0.17
  185.0363 C8H10O3P+ 1 185.0362 0.34
  186.0079 C7H7O4P+ 1 186.0076 1.47
  186.0316 C7H9NO3P+ 2 186.0315 0.83
  187.0398 C7H10NO3P+ 2 187.0393 2.56
  188.0471 C11H8O3+ 2 188.0468 1.78
  188.977 C6H6O3PS+ 2 188.977 -0.1
  198.0442 C9H11O3P+ 1 198.044 0.64
  201.0309 C8H10O4P+ 1 201.0311 -1.25
  202.0628 C8H13NO3P+ 2 202.0628 0.12
  212.0836 C10H15NO2P+ 1 212.0835 0.51
  214.0629 C9H13NO3P+ 2 214.0628 0.67
  216.0786 C9H15NO3P+ 2 216.0784 1.08
  218.9877 C7H8O4PS+ 2 218.9875 0.81
  230.0942 C10H17NO3P+ 1 230.0941 0.62
  230.9878 C8H8O4PS+ 1 230.9875 0.9
  242.0941 C11H17NO3P+ 1 242.0941 -0.03
  247.0196 C9H12O4PS+ 1 247.0188 2.9
  248.9983 C8H10O5PS+ 1 248.9981 0.57
  266.0248 C8H13NO5PS+ 2 266.0247 0.46
  267.0088 C8H12O6PS+ 2 267.0087 0.33
  284.0351 C8H15NO6PS+ 2 284.0352 -0.43
  285.0195 C13H7N3O3S+ 1 285.0203 -2.64
  290.0611 C11H17NO4PS+ 1 290.061 0.27
  294.0554 C10H17NO5PS+ 1 294.056 -2.03
  298.0514 C9H17NO6PS+ 2 298.0509 1.77
  308.0717 C11H19NO5PS+ 1 308.0716 0.17
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  58.0652 117502.5 4
  60.0808 49851.4 1
  65.0383 47467.3 1
  78.9848 364394.7 14
  79.9896 27310.7 1
  91.054 261790.9 10
  98.0002 226162.2 8
  105.0699 49999.2 1
  107.0491 148787.6 5
  107.073 172383 6
  108.057 4982157 193
  109.0648 930243.8 36
  112.0158 222585.3 8
  117.0699 41847.1 1
  118.0778 133348.2 5
  119.0605 88681.5 3
  121.0648 67191.7 2
  123.0441 134089.6 5
  123.0804 60590.3 2
  135.0804 40627.4 1
  136.0885 77363.4 2
  139.0213 2305636.5 89
  140.047 44955.4 1
  153.01 35661.4 1
  167.0528 73655.4 2
  170.0128 107667.3 4
  170.0366 425187.8 16
  171.0207 136701.5 5
  175.0155 59707.3 2
  184.9999 57627.5 2
  185.0267 54787.6 2
  185.0363 74217.3 2
  186.0079 86218.8 3
  186.0316 42176.6 1
  187.0398 2540714.5 98
  188.0471 25774874 999
  188.977 115722.7 4
  198.0442 45879.1 1
  201.0309 60194 2
  202.0628 856219.6 33
  212.0836 32913.9 1
  214.0629 717871.5 27
  216.0786 165283 6
  218.9877 4164278.2 161
  230.0942 184070.2 7
  230.9878 30930.9 1
  242.0941 32101.7 1
  247.0196 29605.6 1
  248.9983 2953316.8 114
  266.0248 14101227 546
  267.0088 1663200 64
  284.0351 110515.3 4
  285.0195 71106.5 2
  290.0611 32083.2 1
  294.0554 33386.1 1
  298.0514 51186.8 1
  308.0717 811952.9 31
//