ACCESSION: MSBNK-Eawag-EA273903
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 7500
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$SPLASH: splash10-0005-1940000000-68b89c87db5259cfd800
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.34
  69.0699 C5H9+ 1 69.0699 -0.39
  82.0525 C4H6N2+ 1 82.0525 -0.48
  109.0396 C5H5N2O+ 1 109.0396 0.01
  113.0153 C6H6Cl+ 1 113.0153 0.23
  115.0752 C6H11O2+ 1 115.0754 -1.44
  129.01 C6H6ClO+ 1 129.0102 -1.31
  137.1072 C8H13N2+ 1 137.1073 -0.91
  141.01 C7H6ClO+ 1 141.0102 -0.91
  155.0256 C8H8ClO+ 1 155.0258 -1.67
  165.1022 C9H13N2O+ 1 165.1022 -0.36
  166.1099 C9H14N2O+ 1 166.1101 -0.81
  169.0045 C8H6ClO2+ 1 169.0051 -3.63
  197.0727 C11H14ClO+ 1 197.0728 -0.35
  225.0675 C12H14ClO2+ 1 225.0677 -0.82
  293.1051 C15H18ClN2O2+ 1 293.1051 -0.28
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0698 117320.9 26
  69.0699 823620.7 185
  82.0525 149537.4 33
  109.0396 103436.2 23
  113.0153 23857.9 5
  115.0752 76850 17
  129.01 196297.4 44
  137.1072 152780 34
  141.01 319263.6 71
  155.0256 164180.7 36
  165.1022 14388.1 3
  166.1099 228590.9 51
  169.0045 15473.2 3
  197.0727 4444726.8 999
  225.0675 217912.2 48
  293.1051 2881114.3 647
//