ACCESSION: MSBNK-UFZ-UF400502
RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4005

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$EXACT_MASS: 206.1419
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 23.351 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.143
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-9100000000-539b2e5f289bcc2d43b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0442 C3H6NO+ 1 72.0444 -2.48
  107.0854 C8H11+ 1 107.0855 -1.24
  117.0698 C9H9+ 1 117.0699 -0.41
  120.0443 C7H6NO+ 1 120.0444 -1.01
  134.0963 C9H12N+ 1 134.0964 -0.75
  147.0917 C9H11N2+ 1 147.0917 0.25
  162.0915 C10H12NO+ 1 162.0913 1.01
  165.1019 C9H13N2O+ 1 165.1022 -1.85
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  72.0442 4920122 999
  107.0854 168122.2 34
  117.0698 67916.6 13
  120.0443 75980.9 15
  134.0963 550417 111
  147.0917 83766.6 17
  162.0915 30233 6
  165.1019 36003.1 7
//