ACCESSION: MSBNK-Athens_Univ-AU351803
RECORD_TITLE: Isoproturon; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 207.1489
MS$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$SPLASH: splash10-001i-0900000000-6e9b02deb47386862756
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.54
  117.07 C9H9+ 1 117.0699 0.67
  118.0645 C8H8N+ 1 118.0651 -5.12
  119.0728 C8H9N+ 1 119.073 -1.67
  120.0438 C7H6NO+ 1 120.0444 -5.12
  132.08 C9H10N+ 1 132.0808 -6.14
  134.0957 C9H12N+ 1 134.0964 -5.13
  135.0993 C4H13N3O2+ 1 135.1002 -6.72
  137.0812 C8H11NO+ 1 137.0835 -16.71
  162.0891 C10H12NO+ 1 162.0913 -13.55
  164.092 C9H12N2O+ 1 164.0944 -14.72
  165.1014 C9H13N2O+ 1 165.1022 -5.12
  207.149 C12H19N2O+ 1 207.1492 -1.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0542 640 55
  117.07 632 54
  118.0645 844 72
  119.0728 1484 127
  120.0438 828 71
  132.08 660 56
  134.0957 11616 999
  135.0993 1228 105
  137.0812 332 28
  162.0891 1804 155
  164.092 1164 100
  165.1014 3220 276
  207.149 1040 89
//