ACCESSION: MSBNK-Eawag-EQ365105
RECORD_TITLE: Ethoprop; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-03di-3900000000-d1c415d5830b0b584cce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.92
  53.9975 C2NO+ 1 53.9974 0.55
  63.0264 C2H7S+ 1 63.0263 0.83
  64.9787 H2O2P+ 1 64.9787 -0.34
  67.9893 C3O2+ 1 67.9893 0.14
  77.0419 C3H9S+ 1 77.0419 -0.23
  78.9402 OPS+ 1 78.9402 0.27
  94.9174 PS2+ 1 94.9174 0.68
  96.9509 H2O2PS+ 1 96.9508 0.89
  102.9767 C3H4PS+ 1 102.9766 0.83
  110.9665 CH4O2PS+ 1 110.9664 1.14
  112.928 H2OPS2+ 1 112.9279 0.89
  114.9614 H4O3PS+ 1 114.9613 0.63
  120.9873 C3H6OPS+ 1 120.9871 1.17
  123.0204 C3H8O3P+ 1 123.0206 -1.03
  128.977 CH6O3PS+ 1 128.977 0.4
  130.9386 H4O2PS2+ 1 130.9385 0.96
  138.9979 C3H8O2PS+ 1 138.9977 1.34
  148.9491 H6O3PS2+ 1 148.949 0.61
  172.9854 C3H10O2PS2+ 1 172.9854 0.09
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0022 395442.9 10
  53.9975 87219.7 2
  63.0264 162278.2 4
  64.9787 602333.9 16
  67.9893 155509.6 4
  77.0419 709680.2 19
  78.9402 325046 9
  94.9174 444253.5 12
  96.9509 14639052 407
  102.9767 110763.2 3
  110.9665 342558.3 9
  112.928 1951243.8 54
  114.9614 35928792 999
  120.9873 67284.8 1
  123.0204 67716.3 1
  128.977 438997.5 12
  130.9386 12920597 359
  138.9979 66453.5 1
  148.9491 47992.1 1
  172.9854 49661.8 1
//