ACCESSION: MSBNK-Eawag-EQ365101
RECORD_TITLE: Ethoprop; LC-ESI-QFT; MS2; CE: 15; 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 3651

CH$NAME: Ethoprop
CH$NAME: 1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₉O₂PS₂
CH$EXACT_MASS: 242.05641
CH$SMILES: CCCSP(=O)(OCC)SCCC
CH$IUPAC: InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3
CH$LINK: CAS 13194-48-4
CH$LINK: CHEBI 38665
CH$LINK: KEGG C18687
CH$LINK: PUBCHEM CID:3289
CH$LINK: INCHIKEY VJYFKVYYMZPMAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3173
CH$LINK: COMPTOX DTXSID4032611

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 243.0634
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0637
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$SPLASH: splash10-01bc-0790000000-8ddae36ec14c42b28240
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0263 C2H7S+ 1 63.0263 0.51
  64.9787 H2O2P+ 1 64.9787 -0.5
  77.0419 C3H9S+ 1 77.0419 0.03
  96.9508 H2O2PS+ 1 96.9508 0.17
  105.0734 C5H13S+ 1 105.0732 1.07
  114.9615 H4O3PS+ 1 114.9613 1.15
  119.089 C6H15S+ 1 119.0889 0.86
  120.9873 C3H6OPS+ 1 120.9871 1
  124.9822 C2H6O2PS+ 1 124.9821 1.25
  128.9771 CH6O3PS+ 1 128.977 1.26
  129.9305 H3O2PS2+ 1 129.9307 -1.38
  130.9386 H4O2PS2+ 1 130.9385 1.11
  138.9979 C3H8O2PS+ 1 138.9977 1.13
  142.9926 C2H8O3PS+ 2 142.9926 -0.13
  154.975 C3H8OPS2+ 1 154.9749 0.97
  157.0085 C3H10O3PS+ 1 157.0083 1.29
  158.97 C2H8O2PS2+ 1 158.9698 1.17
  167.0292 C5H12O2PS+ 1 167.029 1.36
  172.9856 C3H10O2PS2+ 1 172.9854 1.25
  183.0064 C5H12OPS2+ 1 183.0062 1.09
  185.0398 C5H14O3PS+ 1 185.0396 1.2
  197.0222 C6H14OPS2+ 1 197.0218 1.93
  199.0554 C6H16O3PS+ 1 199.0552 1.06
  201.017 C5H14O2PS2+ 1 201.0167 1.17
  215.0326 C6H16O2PS2+ 1 215.0324 1.14
  243.064 C8H20O2PS2+ 1 243.0637 1.21
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  63.0263 56029.4 1
  64.9787 89857.9 3
  77.0419 2658638 90
  96.9508 763722.9 26
  105.0734 387374.7 13
  114.9615 9773971 333
  119.089 233658.5 7
  120.9873 78360.6 2
  124.9822 1143591.4 38
  128.9771 76460.6 2
  129.9305 68659.1 2
  130.9386 3812807.8 129
  138.9979 3967361.5 135
  142.9926 103622.6 3
  154.975 528666.8 18
  157.0085 553131.6 18
  158.97 1188979.6 40
  167.0292 5111259.5 174
  172.9856 25131914 856
  183.0064 107724.7 3
  185.0398 4753890 162
  197.0222 259671.3 8
  199.0554 95349.1 3
  201.017 15659712 533
  215.0326 29307088 999
  243.064 28307842 964
//