ACCESSION: MSBNK-Eawag-EA030404
RECORD_TITLE: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE: 45%; 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 304

CH$NAME: Isoproturon-monodemethyl
CH$NAME: 1-(4-Isoprophenyl)-3-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₆N₂O
CH$EXACT_MASS: 192.1263
CH$SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
CH$IUPAC: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
CH$LINK: CAS 34123-57-4
CH$LINK: PUBCHEM CID:182167
CH$LINK: INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 158440
CH$LINK: COMPTOX DTXSID90891449

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 193.1341
MS$FOCUSED_ION: PRECURSOR_M/Z 193.1335
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$SPLASH: splash10-0f6x-3900000000-afca71cffce92dd91ab6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0285 C2H4NO+ 1 58.0287 -4.14
  77.0389 C6H5+ 1 77.0386 3.94
  93.0571 C6H7N+ 1 93.0573 -1.94
  94.0652 C6H8N+ 1 94.0651 0.58
  134.0965 C9H12N+ 1 134.0964 0.85
  136.1122 C9H14N+ 1 136.1121 0.54
  151.0867 C8H11N2O+ 1 151.0866 0.67
  162.0913 C10H12NO+ 1 162.0913 0
  193.133 C11H17N2O+ 1 193.1335 -2.85
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.0285 42940.5 10
  77.0389 29800.1 7
  93.0571 15905.3 3
  94.0652 3041624.5 736
  134.0965 120021.8 29
  136.1122 2257187.1 546
  151.0867 4128111.9 999
  162.0913 93060.3 22
  193.133 1683326.9 407
//