ACCESSION: EA273912
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0542 1 C4H7+ 55.0542 -0.67
  57.0698 1 C4H9+ 57.0699 -0.82
  67.0542 1 C5H7+ 67.0542 -0.7
  69.0698 1 C5H9+ 69.0699 -0.53
  70.0777 1 C5H10+ 70.0777 -0.45
  77.0386 1 C6H5+ 77.0386 0.17
  81.0446 1 C4H5N2+ 81.0447 -1.04
  82.0524 1 C4H6N2+ 82.0525 -1.46
  91.0541 1 C7H7+ 91.0542 -1.5
  93.0334 1 C6H5O+ 93.0335 -0.87
  94.0411 1 C6H6O+ 94.0413 -1.98
  98.9995 1 C5H4Cl+ 98.9996 -0.85
  105.0447 1 C6H5N2+ 105.0447 0.05
  109.0396 1 C5H5N2O+ 109.0396 -0.73
  110.9996 1 C6H4Cl+ 110.9996 -0.4
  113.0152 1 C6H6Cl+ 113.0153 -0.83
  121.0395 1 C6H5N2O+ 121.0396 -1.15
  126.9944 1 C6H4ClO+ 126.9945 -0.78
  129.0101 1 C6H6ClO+ 129.0102 -0.84
  139.0056 1 C6H4ClN2+ 139.0058 -0.95
  141.01 1 C7H6ClO+ 141.0102 -0.99
  155.0258 1 C8H8ClO+ 155.0258 -0.38
  175.0747 1 C11H11O2+ 175.0754 -3.98
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0542 31056.4 111
  57.0698 170566.5 611
  67.0542 18639.3 66
  69.0698 278507.6 999
  70.0777 88942.1 319
  77.0386 31656.6 113
  81.0446 18002.7 64
  82.0524 30228.3 108
  91.0541 17524.2 62
  93.0334 9571.3 34
  94.0411 15013 53
  98.9995 229686.8 823
  105.0447 9824.1 35
  109.0396 82818.3 297
  110.9996 17192.4 61
  113.0152 67457.4 241
  121.0395 13812 49
  126.9944 271657.9 974
  129.0101 117042.2 419
  139.0056 199067.1 714
  141.01 176731.8 633
  155.0258 60896.1 218
  175.0747 6039.2 21
