ACCESSION: MSBNK-Eawag-EQ365102
RECORD_TITLE: Ethoprop; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-00e9-0920000000-cfaaf8bcbd0459a5f257
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.73
  63.0264 C2H7S+ 1 63.0263 1.47
  64.9787 H2O2P+ 1 64.9787 -0.34
  67.9892 C3O2+ 1 67.9893 -0.45
  77.0419 C3H9S+ 1 77.0419 -0.1
  96.9508 H2O2PS+ 1 96.9508 0.79
  105.0734 C5H13S+ 1 105.0732 1.16
  112.9279 H2OPS2+ 1 112.9279 0.27
  114.9614 H4O3PS+ 1 114.9613 0.89
  119.0891 C6H15S+ 1 119.0889 1.36
  120.9873 C3H6OPS+ 1 120.9871 0.84
  123.0205 C3H8O3P+ 1 123.0206 -0.71
  124.9822 C2H6O2PS+ 1 124.9821 1.17
  128.9771 CH6O3PS+ 1 128.977 1.02
  129.9304 H3O2PS2+ 1 129.9307 -1.77
  130.9386 H4O2PS2+ 1 130.9385 0.96
  138.9978 C3H8O2PS+ 1 138.9977 0.91
  148.9491 H6O3PS2+ 2 148.949 0.34
  154.975 C3H8OPS2+ 1 154.9749 0.9
  157.0085 C3H10O3PS+ 1 157.0083 1.48
  158.9699 C2H8O2PS2+ 1 158.9698 0.91
  167.0292 C5H12O2PS+ 1 167.029 1
  172.9856 C3H10O2PS2+ 1 172.9854 0.9
  183.0066 C5H12OPS2+ 1 183.0062 2.13
  185.0397 C5H14O3PS+ 1 185.0396 0.87
  190.9962 C3H12O3PS2+ 1 190.996 1.26
  197.0223 C6H14OPS2+ 1 197.0218 2.59
  201.0169 C5H14O2PS2+ 1 201.0167 0.87
  215.0326 C6H16O2PS2+ 1 215.0324 1.09
  243.064 C8H20O2PS2+ 1 243.0637 1.09
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0022 67839.3 1
  63.0264 151747.9 3
  64.9787 152308.7 3
  67.9892 50002.4 1
  77.0419 7134859.5 173
  96.9508 2447768.8 59
  105.0734 391672.7 9
  112.9279 197845.7 4
  114.9614 15686777 380
  119.0891 162132.9 3
  120.9873 284525.8 6
  123.0205 98673.9 2
  124.9822 1611235.8 39
  128.9771 161618.5 3
  129.9304 108012.3 2
  130.9386 22011442 533
  138.9978 6700934 162
  148.9491 86294.4 2
  154.975 1182421.1 28
  157.0085 212205.5 5
  158.9699 2397449.8 58
  167.0292 1594359.9 38
  172.9856 41187036 999
  183.0066 108659.2 2
  185.0397 1457823.6 35
  190.9962 58643.8 1
  197.0223 94498.7 2
  201.0169 8468067 205
  215.0326 12893310 312
  243.064 3014778 73
//