MassBank Record: SM838102



 Isoproturon; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM838102
RECORD_TITLE: Isoproturon; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8381

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$EXACT_MASS: 206.14191 CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.106 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 207.1489 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-05fr-9170000000-5667661dde8219753312 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0132 C2H2NO+ 1 56.0131 2.59 72.0444 C3H6NO+ 1 72.0444 0.77 91.0542 C7H7+ 1 91.0542 0.25 92.0495 C6H6N+ 1 92.0495 0.5 107.0856 C8H11+ 1 107.0855 0.63 120.0444 C7H6NO+ 1 120.0444 0.12 134.0964 C9H12N+ 1 134.0964 -0.11 162.0913 C10H12NO+ 1 162.0913 -0.36 165.1023 C9H13N2O+ 1 165.1022 0.19 207.1492 C12H19N2O+ 1 207.1492 0.11 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 56.0132 442425.2 1 72.0444 277053184 999 91.0542 462467.3 1 92.0495 333677.3 1 107.0856 605152 2 120.0444 2036911.1 7 134.0964 8940434 32 162.0913 3594215.2 12 165.1023 44514524 160 207.1492 228107680 822 //