ACCESSION: MSBNK-UFZ-WANA272813D9F1PH
RECORD_TITLE: Climbazole; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-014i-9700000000-0e04db4c661e1481f7d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.74
  57.0696 C4H9+ 1 57.0699 -4.65
  67.054 C5H7+ 1 67.0542 -3.04
  69.0697 C5H9+ 1 69.0699 -2.62
  70.0775 C5H10+ 1 70.0777 -2.85
  82.0525 C4H6N2+ 1 82.0525 -1.2
  85.0649 C5H9O+ 2 85.0648 0.97
  98.9997 C5H4Cl+ 1 98.9996 1.45
  103.0309 C5H8Cl+ 1 103.0309 0.16
  109.0396 C5H5N2O+ 1 109.0396 -0.65
  113.0151 C6H6Cl+ 1 113.0153 -1.52
  126.9945 C6H4ClO+ 1 126.9945 -0.35
  129.0101 C6H6ClO+ 1 129.0102 -0.33
  137.1073 C8H13N2+ 1 137.1073 -0.05
  139.0056 C6H4ClN2+ 2 139.0058 -1.24
  141.0101 C7H6ClO+ 1 141.0102 -0.45
  155.0258 C8H8ClO+ 1 155.0258 -0.19
  161.096 C11H13O+ 2 161.0961 -0.73
  166.1098 C9H14N2O+ 1 166.1101 -1.61
  190.0989 C12H14O2+ 2 190.0988 0.13
  197.0728 C11H14ClO+ 1 197.0728 0.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.054 59163 7
  57.0696 2438190.2 293
  67.054 156586.5 18
  69.0697 8299154.5 999
  70.0775 343839.4 41
  82.0525 377642.7 45
  85.0649 37704.3 4
  98.9997 55926.4 6
  103.0309 87275.9 10
  109.0396 505584.8 60
  113.0151 155555.5 18
  126.9945 866847.8 104
  129.0101 1519756.4 182
  137.1073 168043.7 20
  139.0056 35012.2 4
  141.0101 2276925.8 274
  155.0258 967231.6 116
  161.096 138623.5 16
  166.1098 48850.2 5
  190.0989 57567.9 6
  197.0728 2988436 359
//