ACCESSION: MSBNK-Eawag-EA273909
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2739

CH$NAME: Climbazol
CH$NAME: Climbazole
CH$NAME: 1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇ClN₂O₂
CH$EXACT_MASS: 292.0979
CH$SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
CH$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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 293.1064
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0005-1950000000-e840f7d1528b48a6b558
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.99
  67.0542 C5H7+ 1 67.0542 -0.1
  69.0699 C5H9+ 1 69.0699 0.05
  82.0525 C4H6N2+ 1 82.0525 -0.12
  109.0396 C5H5N2O+ 1 109.0396 0.01
  113.0155 C6H6Cl+ 1 113.0153 1.73
  115.0752 C6H11O2+ 1 115.0754 -1.18
  124.0633 C6H8N2O+ 1 124.0631 1.5
  129.0102 C6H6ClO+ 1 129.0102 -0.07
  137.1073 C8H13N2+ 1 137.1073 -0.25
  141.0101 C7H6ClO+ 1 141.0102 -0.35
  155.0258 C8H8ClO+ 1 155.0258 -0.32
  161.0965 C11H13O+ 2 161.0961 2.54
  166.11 C9H14N2O+ 1 166.1101 -0.15
  197.0728 C11H14ClO+ 1 197.0728 0.21
  225.0675 C12H14ClO2+ 1 225.0677 -0.91
  293.1054 C15H18ClN2O2+ 1 293.1051 0.78
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0698 65587.5 21
  67.0542 9408.4 3
  69.0699 537271.7 173
  82.0525 126833.9 40
  109.0396 106724.2 34
  113.0155 18948.4 6
  115.0752 56400.1 18
  124.0633 17658.5 5
  129.0102 146391.5 47
  137.1073 116272.8 37
  141.0101 219484 70
  155.0258 113665.5 36
  161.0965 11846.6 3
  166.11 105177.4 33
  197.0728 3097479.2 999
  225.0675 147567.8 47
  293.1054 2126384.8 685
//