ACCESSION: MSBNK-Eawag-EQ365109
RECORD_TITLE: Ethoprop; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-03di-9100000000-90048d632d5ddcaeeb67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.3
  53.9975 C2NO+ 1 53.9974 0.93
  54.0101 C3H2O+ 1 54.01 1.37
  62.9453 PS+ 1 62.9453 0.73
  64.9788 H2O2P+ 1 64.9787 0.89
  67.9893 C3O2+ 1 67.9893 0.87
  78.9402 OPS+ 1 78.9402 0.52
  79.948 HOPS+ 1 79.948 0.33
  80.9559 H2OPS+ 1 80.9558 0.39
  94.9174 PS2+ 1 94.9174 0.89
  96.9509 H2O2PS+ 1 96.9508 1.1
  112.9279 H2OPS2+ 1 112.9279 0.09
  114.9614 H4O3PS+ 1 114.9613 1.06
  128.9771 CH6O3PS+ 1 128.977 0.63
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0023 195070.7 18
  53.9975 75462.1 7
  54.0101 16134.2 1
  62.9453 499477.4 48
  64.9788 10361404 999
  67.9893 53402.1 5
  78.9402 2767367.8 266
  79.948 153060.1 14
  80.9559 12979.3 1
  94.9174 3300331.8 318
  96.9509 1247504.1 120
  112.9279 66499.7 6
  114.9614 3266501 314
  128.9771 24549.9 2
//