ACCESSION: MSBNK-Eawag-EA273905
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0693-7900000000-cc73b181e2e20cb0796f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.06
  57.0698 C4H9+ 1 57.0699 -0.99
  67.0541 C5H7+ 1 67.0542 -1.59
  69.0699 C5H9+ 1 69.0699 0.05
  70.0777 C5H10+ 1 70.0777 0.26
  77.0384 C6H5+ 1 77.0386 -2.03
  81.0451 C4H5N2+ 1 81.0447 4.02
  82.0526 C4H6N2+ 1 82.0525 1.22
  98.9996 C5H4Cl+ 1 98.9996 -0.14
  109.0395 C5H5N2O+ 1 109.0396 -1.09
  113.0152 C6H6Cl+ 1 113.0153 -0.21
  126.9945 C6H4ClO+ 1 126.9945 -0.31
  129.0101 C6H6ClO+ 1 129.0102 -0.46
  137.1076 C8H13N2+ 1 137.1073 1.93
  139.0056 C6H4ClN2+ 2 139.0058 -0.95
  141.0101 C7H6ClO+ 1 141.0102 -0.77
  155.0258 C8H8ClO+ 1 155.0258 -0.25
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0542 65003.2 73
  57.0698 240457.1 272
  67.0541 39138.7 44
  69.0699 881181.6 999
  70.0777 117422.3 133
  77.0384 41205.2 46
  81.0451 21338.1 24
  82.0526 51964.4 58
  98.9996 146076.2 165
  109.0395 128284.3 145
  113.0152 125178.8 141
  126.9945 452947.4 513
  129.0101 335856.9 380
  137.1076 24408.9 27
  139.0056 95403.6 108
  141.0101 529022.4 599
  155.0258 240319 272
//