ACCESSION: MSBNK-Eawag-EA066609
RECORD_TITLE: Propachlor OXA; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-00di-1900000000-a806c3f9b957c095c518
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.69
  92.0495 C6H6N+ 1 92.0495 0.05
  120.0444 C7H6NO+ 1 120.0444 0.5
  162.0913 C10H12NO+ 1 162.0913 -0.13
  166.0498 C8H8NO3+ 1 166.0499 -0.18
  208.0962 C11H14NO3+ 1 208.0968 -2.88
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  77.0386 11279.7 31
  92.0495 87474.4 242
  120.0444 360275.9 999
  162.0913 37909.5 105
  166.0498 81173.8 225
  208.0962 10891.6 30
//