MassBank Record: UF400501



 Isoproturon; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF400501
RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 55; 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
PUBLICATION: 
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$LINK: CHEMSPIDER 33695
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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-zd20000000-519886c933167657436b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0442 C3H6NO+ 1 72.0444 -2.06 107.0852 C8H11+ 1 107.0855 -2.67 117.0694 C9H9+ 1 117.0699 -4.06 120.0443 C7H6NO+ 1 120.0444 -1.14 134.0963 C9H12N+ 1 134.0964 -0.63 147.0917 C9H11N2+ 1 147.0917 0.04 162.0914 C10H12NO+ 1 162.0913 0.54 165.1022 C9H13N2O+ 1 165.1022 -0.37 188.0948 C11H12N2O+ 1 188.0944 1.89 207.1491 C12H19N2O+ 1 207.1492 -0.52 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 72.0442 5591375 999 107.0852 37607.7 6 117.0694 19053.3 3 120.0443 93159.8 16 134.0963 633666.5 113 147.0917 41683.5 7 162.0914 209802.7 37 165.1022 1108594.2 198 188.0948 35536.4 6 207.1491 459862.9 82 //