ACCESSION: MSBNK-UFZ-WANA2728155BE0PH
RECORD_TITLE: Climbazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-066r-9500000000-4b00687037661899247d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.16
  57.0696 C4H9+ 1 57.0699 -4.12
  67.054 C5H7+ 1 67.0542 -2.93
  69.0697 C5H9+ 1 69.0699 -2.07
  70.0775 C5H10+ 1 70.0777 -2.2
  81.0448 C4H5N2+ 1 81.0447 0.37
  82.0525 C4H6N2+ 1 82.0525 -0.46
  98.9996 C5H4Cl+ 1 98.9996 0.22
  103.0308 C5H8Cl+ 1 103.0309 -0.87
  109.0396 C5H5N2O+ 1 109.0396 -0.23
  113.0152 C6H6Cl+ 1 113.0153 -0.44
  126.9945 C6H4ClO+ 1 126.9945 0.13
  129.0102 C6H6ClO+ 1 129.0102 0.14
  137.1075 C8H13N2+ 1 137.1073 1.39
  139.0058 C6H4ClN2+ 2 139.0058 0.08
  141.0102 C7H6ClO+ 1 141.0102 0.2
  155.0258 C8H8ClO+ 1 155.0258 0.11
  161.0961 C11H13O+ 2 161.0961 -0.17
  190.0993 C9H17ClNO+ 2 190.0993 -0.35
  197.0729 C11H14ClO+ 1 197.0728 0.73
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.054 113564.8 15
  57.0696 2819768.5 393
  67.054 146448.3 20
  69.0697 7165418.5 999
  70.0775 814209.9 113
  81.0448 43162.7 6
  82.0525 306947.8 42
  98.9996 203214.6 28
  103.0308 45362.6 6
  109.0396 505958 70
  113.0152 331552.6 46
  126.9945 1558097.4 217
  129.0102 1213099.1 169
  137.1075 56119.9 7
  139.0058 240094.9 33
  141.0102 1928595.8 268
  155.0258 869787.1 121
  161.0961 76677.6 10
  190.0993 39396.9 5
  197.0729 506835.6 70
//