ACCESSION: MSBNK-LCSB-LU003304
RECORD_TITLE: Isoproturon; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 33
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8628
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8626
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.558 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22857939
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 2.99.2

PK$SPLASH: splash10-00di-9000000000-5eacb3548997449f4889
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.09
  56.0131 C2H2NO+ 1 56.0131 -0.03
  72.0443 C3H6NO+ 1 72.0444 -0.98
  91.0542 C7H7+ 1 91.0542 0.02
  92.0494 C6H6N+ 1 92.0495 -0.6
  93.0699 C7H9+ 1 93.0699 -0.11
  107.0855 C8H11+ 1 107.0855 -0.58
  117.0699 C9H9+ 1 117.0699 0.25
  119.073 C8H9N+ 1 119.073 0.02
  120.0444 C7H6NO+ 1 120.0444 -0.07
  134.0964 C9H12N+ 1 134.0964 -0.36
  137.096 C9H13O+ 1 137.0961 -0.47
  147.0917 C9H11N2+ 1 147.0917 0.02
  162.0913 C10H12NO+ 1 162.0913 -0.42
  165.1022 C9H13N2O+ 1 165.1022 -0.24
  207.1493 C12H19N2O+ 1 207.1492 0.56
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0022 17210.4 1
  56.0131 52170.5 4
  72.0443 12422909 999
  91.0542 96371.2 7
  92.0494 33168.2 2
  93.0699 17178.4 1
  107.0855 101406.2 8
  117.0699 48931 3
  119.073 48039.4 3
  120.0444 111458 8
  134.0964 740168.3 59
  137.096 20949.8 1
  147.0917 42113.9 3
  162.0913 69640.6 5
  165.1022 209152.6 16
  207.1493 27581.2 2
//