ACCESSION: MSBNK-UFZ-WANA272811C9CFPH
RECORD_TITLE: Climbazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
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$NAME: Climbazole
CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇ClN₂O₂
CH$EXACT_MASS: 292.097855464
CH$SMILES: CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1
CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
CH$LINK: CAS 38083-17-9
CH$LINK: CHEBI 83719
CH$LINK: PUBCHEM CID:37907
CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34752
CH$LINK: COMPTOX DTXSID6046555

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305
AC$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 8.794 min

MS$FOCUSED_ION: BASE_PEAK 293.1063
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58793668
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$SPLASH: splash10-00kb-5900000000-6bfb8e994bb059d48b93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.12
  67.0541 C5H7+ 1 67.0542 -2.25
  69.0697 C5H9+ 1 69.0699 -2.18
  70.0774 C5H10+ 1 70.0777 -3.94
  82.0525 C4H6N2+ 1 82.0525 -0.37
  85.065 C5H9O+ 2 85.0648 2.23
  103.0308 C5H8Cl+ 1 103.0309 -0.73
  109.0397 C5H5N2O+ 1 109.0396 0.12
  113.0156 C6H6Cl+ 1 113.0153 3.07
  115.0756 C6H11O2+ 2 115.0754 1.74
  126.9946 C6H4ClO+ 1 126.9945 0.44
  129.0101 C6H6ClO+ 1 129.0102 -0.22
  137.1073 C8H13N2+ 1 137.1073 -0.05
  141.0102 C7H6ClO+ 1 141.0102 -0.02
  155.0258 C8H8ClO+ 1 155.0258 -0.09
  161.0961 C11H13O+ 2 161.0961 0.02
  166.11 C9H14N2O+ 1 166.1101 -0.14
  190.0994 C9H17ClNO+ 2 190.0993 0.62
  197.0729 C11H14ClO+ 1 197.0728 0.42
  225.0677 C12H14ClO2+ 1 225.0677 0.13
  293.1052 C15H18ClN2O2+ 1 293.1051 0.08
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0696 1446107.5 187
  67.0541 105247.3 13
  69.0697 5108154 661
  70.0774 50173.4 6
  82.0525 412391.8 53
  85.065 56594 7
  103.0308 75508.4 9
  109.0397 326015.4 42
  113.0156 40861.6 5
  115.0756 104449.8 13
  126.9946 147076 19
  129.0101 970588.5 125
  137.1073 242325.8 31
  141.0102 1309084.4 169
  155.0258 612220.5 79
  161.0961 91229 11
  166.11 266964.1 34
  190.0994 31508.6 4
  197.0729 7709017 999
  225.0677 190093.8 24
  293.1052 383661.1 49
//