ACCESSION: MSBNK-Eawag-EQ310103
RECORD_TITLE: Phosmet; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3101

CH$NAME: Phosmet
CH$NAME: Fosmet
CH$NAME: 2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂NO₄PS₂
CH$EXACT_MASS: 316.99454
CH$SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
CH$IUPAC: InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
CH$LINK: CAS 5104-30-3
CH$LINK: PUBCHEM CID:12901
CH$LINK: INCHIKEY LMNZTLDVJIUSHT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12367
CH$LINK: COMPTOX DTXSID5024261

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0234
MS$FOCUSED_ION: PRECURSOR_M/Z 318.0018
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-03di-0900000000-1a70229d4ed126c9b2d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -0.68
  77.0383 C6H5+ 1 77.0386 -3.59
  95.0493 C6H7O+ 2 95.0491 1.46
  104.0254 C7H4O+ 1 104.0257 -2.46
  105.0336 C7H5O+ 2 105.0335 1.04
  130.029 C8H4NO+ 2 130.0287 1.84
  132.0447 C8H6NO+ 1 132.0444 2.04
  133.0285 C8H5O2+ 2 133.0284 0.56
  142.9927 C2H8O3PS+ 1 142.9926 0.64
  160.0393 C9H6NO2+ 1 160.0393 0.16
  178.0497 C9H8NO3+ 1 178.0499 -1.18
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0698 1550.9 2
  77.0383 1555.8 2
  95.0493 1490 2
  104.0254 1024.9 1
  105.0336 6997.2 10
  130.029 5299.3 7
  132.0447 1200.6 1
  133.0285 44092.6 65
  142.9927 1285.2 1
  160.0393 677667.3 999
  178.0497 5078.2 7
//