ACCESSION: MSBNK-Eawag-EQ365104
RECORD_TITLE: Ethoprop; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-01q9-2900000000-33722d578d75eef4911b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 1.11
  53.9975 C2NO+ 1 53.9974 0.18
  63.0264 C2H7S+ 1 63.0263 0.99
  64.9786 H2O2P+ 1 64.9787 -2.04
  67.9893 C3O2+ 1 67.9893 0.73
  77.0419 C3H9S+ 1 77.0419 0.03
  78.9402 OPS+ 1 78.9402 0.27
  94.9174 PS2+ 1 94.9174 0.47
  96.9509 H2O2PS+ 1 96.9508 1.1
  102.9768 C3H4PS+ 1 102.9766 2.58
  110.9666 CH4O2PS+ 1 110.9664 1.32
  112.928 H2OPS2+ 1 112.9279 1.06
  114.9614 H4O3PS+ 1 114.9613 0.89
  120.9872 C3H6OPS+ 1 120.9871 0.59
  123.0204 C3H8O3P+ 1 123.0206 -1.11
  124.9823 C2H6O2PS+ 1 124.9821 1.73
  128.977 CH6O3PS+ 1 128.977 0.4
  130.9386 H4O2PS2+ 1 130.9385 0.96
  132.9718 C6NOP+ 1 132.9712 4.8
  138.9978 C3H8O2PS+ 1 138.9977 0.98
  148.9493 H6O3PS2+ 1 148.949 1.42
  154.975 C3H8OPS2+ 1 154.9749 0.58
  158.9698 C2H8O2PS2+ 1 158.9698 0.22
  172.9856 C3H10O2PS2+ 1 172.9854 1.13
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0022 324306.6 10
  53.9975 90796.2 2
  63.0264 236131.1 7
  64.9786 231512.5 7
  67.9893 130125.6 4
  77.0419 2242370 70
  78.9402 79392 2
  94.9174 53349.5 1
  96.9509 10858265 342
  102.9768 148998.1 4
  110.9666 230207.5 7
  112.928 1304819.5 41
  114.9614 25330020 799
  120.9872 173416.3 5
  123.0204 117746.9 3
  124.9823 120210 3
  128.977 263261.2 8
  130.9386 31638296 999
  132.9718 88634.6 2
  138.9978 557021.4 17
  148.9493 90568.1 2
  154.975 102708.4 3
  158.9698 183765.4 5
  172.9856 1187973.1 37
//