ACCESSION: MSBNK-Eawag-EQ365103
RECORD_TITLE: Ethoprop; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-001i-1900000000-4988f026d1aa5a680fd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.49
  63.0264 C2H7S+ 1 63.0263 0.83
  64.9784 H2O2P+ 1 64.9787 -4.35
  67.9893 C3O2+ 1 67.9893 0.14
  77.042 C3H9S+ 1 77.0419 0.16
  96.9509 H2O2PS+ 1 96.9508 1.31
  97.9586 H3O2PS+ 1 97.9586 -0.39
  102.9767 C3H4PS+ 1 102.9766 1.22
  105.0733 C5H13S+ 1 105.0732 0.21
  110.9666 CH4O2PS+ 1 110.9664 1.77
  112.9281 H2OPS2+ 1 112.9279 1.24
  114.9614 H4O3PS+ 1 114.9613 1.06
  119.0891 C6H15S+ 1 119.0889 1.78
  120.9873 C3H6OPS+ 1 120.9871 1.33
  123.0206 C3H8O3P+ 1 123.0206 0.51
  124.9822 C2H6O2PS+ 1 124.9821 1.09
  128.9772 CH6O3PS+ 1 128.977 1.49
  130.9386 H4O2PS2+ 1 130.9385 1.11
  138.9978 C3H8O2PS+ 1 138.9977 0.98
  148.9493 H6O3PS2+ 1 148.949 1.42
  154.9751 C3H8OPS2+ 1 154.9749 1.16
  158.97 C2H8O2PS2+ 1 158.9698 1.29
  172.9857 C3H10O2PS2+ 1 172.9854 1.36
  201.017 C5H14O2PS2+ 1 201.0167 1.12
  215.0326 C6H16O2PS2+ 1 215.0324 1.14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0023 230803.6 5
  63.0264 250587.8 5
  64.9784 170868.2 3
  67.9893 82745.7 1
  77.042 5835895.5 131
  96.9509 6456296 145
  97.9586 47493.9 1
  102.9767 65287.6 1
  105.0733 102753 2
  110.9666 135310.4 3
  112.9281 822598.9 18
  114.9614 15600124 351
  119.0891 56671.8 1
  120.9873 326284.8 7
  123.0206 190219.4 4
  124.9822 687266.6 15
  128.9772 150626.5 3
  130.9386 44340544 999
  138.9978 2847395.5 64
  148.9493 144426.2 3
  154.9751 461875.6 10
  158.97 1181254.2 26
  172.9857 11949162 269
  201.017 541305.2 12
  215.0326 505513.8 11
//