ACCESSION: MSBNK-Eawag-EA028606
RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 75%; 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 286

CH$NAME: Isoproturon
CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈N₂O
CH$EXACT_MASS: 206.1414
CH$SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
CH$LINK: CAS 34123-59-6
CH$LINK: KEGG C11005
CH$LINK: PUBCHEM CID:36679
CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33695
CH$LINK: COMPTOX DTXSID1042077

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 207.1493
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492
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$SPLASH: splash10-00di-9100000000-9c8dd8419c734c7afb34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.27
  77.0386 C6H5+ 1 77.0386 0.69
  91.0543 C7H7+ 1 91.0542 0.81
  92.0494 C6H6N+ 1 92.0495 -0.6
  93.0698 C7H9+ 1 93.0699 -0.39
  94.0654 C6H8N+ 1 94.0651 2.92
  107.0854 C8H11+ 1 107.0855 -1.18
  117.0697 C9H9+ 1 117.0699 -1.08
  119.0725 C8H9N+ 1 119.073 -3.45
  120.0445 C7H6NO+ 1 120.0444 0.91
  134.0964 C9H12N+ 1 134.0964 0.03
  147.0918 C9H11N2+ 1 147.0917 0.65
  165.1015 C9H13N2O+ 1 165.1022 -4.24
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  72.0444 3525280 999
  77.0386 13326.2 3
  91.0543 95186.9 26
  92.0494 36287 10
  93.0698 19244.9 5
  94.0654 11010.6 3
  107.0854 69626.7 19
  117.0697 36173.7 10
  119.0725 38495.7 10
  120.0445 42951.6 12
  134.0964 350032.3 99
  147.0918 42257.4 11
  165.1015 29335.8 8
//