ACCESSION: MSBNK-Eawag-EA066607
RECORD_TITLE: Propachlor OXA; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 666

CH$NAME: Propachlor OXA
CH$NAME: N-(1-Methylethyl)-N-(phenyl)oxalamic acid
CH$NAME: 2-(N-isopropylanilino)-2-keto-acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃NO₃
CH$EXACT_MASS: 207.0895
CH$SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
CH$IUPAC: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
CH$LINK: CAS 70628-36-3
CH$LINK: PUBCHEM CID:155385
CH$LINK: INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 136883
CH$LINK: COMPTOX DTXSID8037592

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 208.0971
MS$FOCUSED_ION: PRECURSOR_M/Z 208.0968
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 1.3.1

PK$SPLASH: splash10-002f-9200000000-e32324f7799c2c56ab50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.44
  65.0385 C5H5+ 1 65.0386 -1.02
  77.0385 C6H5+ 1 77.0386 -0.6
  92.0494 C6H6N+ 1 92.0495 -0.6
  95.0491 C6H7O+ 1 95.0491 -0.43
  105.0447 C6H5N2+ 1 105.0447 -0.42
  120.0443 C7H6NO+ 1 120.0444 -1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  53.0385 13095.4 77
  65.0385 16009.9 94
  77.0385 150888.7 890
  92.0494 169198.4 999
  95.0491 18074.1 106
  105.0447 51373.9 303
  120.0443 39267.2 231
//