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MassBank Record: MSBNK-Eawag-EQ370302

Fenamiphos-sulfone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ370302
RECORD_TITLE: Fenamiphos-sulfone; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-066r-0194000000-8022ea4d9e479ffa2210
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.07
  60.0808 C3H10N+ 1 60.0808 0.9
  98.0001 H5NO3P+ 2 98.0002 -0.88
  108.0565 C7H8O+ 1 108.057 -4.22
  118.0778 C9H10+ 2 118.0777 1.09
  139.0212 C7H7OS+ 2 139.0212 -0.02
  140.0471 C3H11NO3P+ 2 140.0471 -0.12
  167.0528 C5H14NOPS+ 2 167.0528 0.04
  188.0472 C11H8O3+ 2 188.0468 2.04
  202.0628 C8H13NO3P+ 2 202.0628 0.22
  214.063 C9H13NO3P+ 2 214.0628 1.33
  216.0786 C9H15NO3P+ 2 216.0784 0.94
  218.9877 C7H8O4PS+ 2 218.9875 0.81
  229.0855 C10H16NO3P+ 1 229.0862 -3.28
  230.0941 C10H17NO3P+ 1 230.0941 0.06
  242.0944 C11H17NO3P+ 1 242.0941 1.5
  247.0192 C9H12O4PS+ 1 247.0188 1.45
  248.9983 C8H10O5PS+ 1 248.9981 0.57
  266.0247 C8H13NO5PS+ 2 266.0247 0.09
  267.0084 C8H12O6PS+ 3 267.0087 -1.06
  277.0296 C10H14O5PS+ 1 277.0294 0.8
  284.0353 C8H15NO6PS+ 2 284.0352 0.35
  294.0559 C10H17NO5PS+ 1 294.056 -0.16
  298.051 C9H17NO6PS+ 2 298.0509 0.47
  308.0716 C11H19NO5PS+ 1 308.0716 -0.02
  336.1029 C13H23NO5PS+ 1 336.1029 -0.11
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.0651 38614.3 1
  60.0808 88445.1 2
  98.0001 55507.8 1
  108.0565 229957 6
  118.0778 47358.8 1
  139.0212 155516.3 4
  140.0471 43817.4 1
  167.0528 45528.9 1
  187.0423 692213.25 18
  188.0472 5321263.5 140
  202.0628 164110.1 4
  214.063 134915.7 3
  216.0786 288410.4 7
  218.9877 1189884.6 31
  229.0855 54644 1
  230.0941 391930.6 10
  242.0944 48577 1
  247.0192 83746.2 2
  248.9983 2285221.8 60
  266.0247 37735776 999
  267.0084 236775.1 6
  277.0296 212328.3 5
  284.0353 240999.6 6
  294.0559 1010847.1 26
  298.051 134609 3
  308.0716 22153138 586
  336.1029 1688301 44
//

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