ACCESSION: MSBNK-UFZ-WANA001725AF82PH
RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-5e6e6a5d7fa9cdc2b6e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0442 C3H6NO+ 1 72.0444 -2.12
  77.0385 C6H5+ 1 77.0386 -0.91
  79.0541 C6H7+ 1 79.0542 -1.42
  91.0542 C7H7+ 1 91.0542 -0.74
  92.0494 C6H6N+ 1 92.0495 -0.79
  93.0572 C6H7N+ 1 93.0573 -1.28
  93.0698 C7H9+ 1 93.0699 -0.49
  94.0651 C6H8N+ 1 94.0651 -0.47
  106.0651 C7H8N+ 1 106.0651 -0.13
  107.0855 C8H11+ 1 107.0855 -0.65
  115.0541 C9H7+ 1 115.0542 -1
  117.0699 C9H9+ 1 117.0699 0.06
  119.0729 C8H9N+ 1 119.073 -0.05
  119.0855 C9H11+ 1 119.0855 -0.07
  120.0444 C7H6NO+ 1 120.0444 0.08
  132.081 C9H10N+ 1 132.0808 1.56
  134.0964 C9H12N+ 1 134.0964 -0.27
  147.0914 C9H11N2+ 1 147.0917 -1.74
  162.0914 C10H12NO+ 1 162.0913 0.45
  165.102 C9H13N2O+ 1 165.1022 -1.19
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  72.0442 3116206.2 999
  77.0385 16852.1 5
  79.0541 10148.6 3
  91.0542 123440.5 39
  92.0494 30526.9 9
  93.0572 4321 1
  93.0698 11920.3 3
  94.0651 7510 2
  106.0651 12048.6 3
  107.0855 80725.3 25
  115.0541 9979.6 3
  117.0699 26628.1 8
  119.0729 57496.5 18
  119.0855 5828.1 1
  120.0444 26679.7 8
  132.081 7561.1 2
  134.0964 182586.7 58
  147.0914 25214.2 8
  162.0914 4107.6 1
  165.102 6032.2 1
//