ACCESSION: MSBNK-Athens_Univ-AU351802
RECORD_TITLE: Isoproturon; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3518

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$EXACT_MASS: 206.1419132
CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1
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$LINK: CHEBI 6049
CH$LINK: KEGG C11005
CH$LINK: PUBCHEM CID:36679
CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33695
CH$LINK: COMPTOX DTXSID1042077

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 207.1488
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0aor-0970000000-134a9f1e0d4a5756f11c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0707 C8H9N+ 1 119.073 -18.54
  120.0442 C7H6NO+ 1 120.0444 -1.49
  132.0793 C9H10N+ 1 132.0808 -11.35
  134.0955 C9H12N+ 1 134.0964 -7.24
  135.0989 C4H13N3O2+ 1 135.1002 -9.79
  137.0803 C6H9N4+ 1 137.0822 -13.88
  162.0905 C10H12NO+ 1 162.0913 -5.21
  163.0943 C8H11N4+ 1 163.0978 -21.9
  164.0922 C9H12N2O+ 1 164.0944 -13.42
  165.1013 C9H13N2O+ 1 165.1022 -5.85
  167.1076 C10H15O2+ 2 167.1067 5.9
  192.1233 C11H16N2O+ 1 192.1257 -12.71
  193.1303 C11H17N2O+ 1 193.1335 -17
  207.1486 C12H19N2O+ 1 207.1492 -2.62
  208.1516 C11[13]CH19N2O+ 1 208.1523 -3.36
  209.1543 C10[13]C2H19N2O+ 1 209.155 -3.35
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  119.0707 696 12
  120.0442 972 17
  132.0793 340 6
  134.0955 13344 237
  135.0989 1340 23
  137.0803 440 7
  162.0905 6312 112
  163.0943 812 14
  164.0922 1136 20
  165.1013 48100 856
  167.1076 540 9
  192.1233 356 6
  193.1303 788 14
  207.1486 56088 999
  208.1516 9176 163
  209.1543 536 9
//