ACCESSION: MSBNK-UFZ-WANA0017237762PH
RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 206.141913196
CH$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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.022 min

MS$FOCUSED_ION: BASE_PEAK 207.1497
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40492572
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 3.11.2

PK$SPLASH: splash10-00di-9100000000-679d067c5be80bc84e0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0442 C3H6NO+ 1 72.0444 -2.33
  77.0383 C6H5+ 1 77.0386 -3.09
  79.0541 C6H7+ 1 79.0542 -1.42
  91.0542 C7H7+ 1 91.0542 -0.57
  92.0494 C6H6N+ 1 92.0495 -0.63
  93.0577 C6H7N+ 1 93.0573 4.62
  93.0698 C7H9+ 1 93.0699 -0.66
  94.0652 C6H8N+ 1 94.0651 0.26
  106.0648 C7H8N+ 1 106.0651 -2.72
  107.0854 C8H11+ 1 107.0855 -0.73
  115.0538 C9H7+ 1 115.0542 -4.05
  117.0698 C9H9+ 1 117.0699 -0.65
  119.0728 C8H9N+ 1 119.073 -1.01
  119.0852 C9H11+ 1 119.0855 -2.7
  120.0443 C7H6NO+ 1 120.0444 -0.93
  132.0806 C9H10N+ 1 132.0808 -0.98
  134.0963 C9H12N+ 1 134.0964 -0.61
  147.0916 C9H11N2+ 1 147.0917 -0.29
  162.0912 C10H12NO+ 1 162.0913 -0.68
  165.1022 C9H13N2O+ 1 165.1022 -0.08
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  72.0442 4922994.5 999
  77.0383 12976.3 2
  79.0541 7612.5 1
  91.0542 119762.9 24
  92.0494 41066.8 8
  93.0577 8336.3 1
  93.0698 22047.2 4
  94.0652 7317.4 1
  106.0648 10978.8 2
  107.0854 105500.8 21
  115.0538 10469.9 2
  117.0698 46719.6 9
  119.0728 44093.9 8
  119.0852 7964 1
  120.0443 59451.5 12
  132.0806 10469.3 2
  134.0963 407478.5 82
  147.0916 57186 11
  162.0912 22084.6 4
  165.1022 42294.6 8
//