ACCESSION: MSBNK-Eawag-EQ365107
RECORD_TITLE: Ethoprop; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-03di-8900000000-57292e996367ca8c273e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 1.11
  53.9976 C2NO+ 1 53.9974 2.41
  62.9452 PS+ 1 62.9453 -0.7
  64.9787 H2O2P+ 1 64.9787 0.73
  67.9893 C3O2+ 1 67.9893 0.43
  78.9402 OPS+ 1 78.9402 0.52
  80.9736 H2O3P+ 1 80.9736 0.28
  94.9174 PS2+ 1 94.9174 0.89
  96.9509 H2O2PS+ 1 96.9508 1
  110.9666 CH4O2PS+ 1 110.9664 1.41
  112.928 H2OPS2+ 1 112.9279 0.8
  114.9614 H4O3PS+ 1 114.9613 0.8
  128.977 CH6O3PS+ 1 128.977 0.4
  130.9386 H4O2PS2+ 1 130.9385 1.11
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0022 374801.3 16
  53.9976 83060 3
  62.9452 26891.4 1
  64.9787 7506056 331
  67.9893 89603 3
  78.9402 3278196.8 144
  80.9736 24072.1 1
  94.9174 3356089.2 148
  96.9509 7842963 346
  110.9666 160941.6 7
  112.928 970633.6 42
  114.9614 22595316 999
  128.977 260838.6 11
  130.9386 150652.3 6
//