ACCESSION: EA273913
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0542 1 C4H7+ 55.0542 -0.85
  57.0698 1 C4H9+ 57.0699 -0.64
  65.0385 1 C5H5+ 65.0386 -0.56
  67.0543 1 C5H7+ 67.0542 0.5
  69.0699 1 C5H9+ 69.0699 -0.39
  70.0777 1 C5H10+ 70.0777 -0.6
  72.984 1 C3H2Cl+ 72.984 0.22
  75.0229 1 C6H3+ 75.0229 -0.35
  77.0385 1 C6H5+ 77.0386 -0.6
  81.0447 1 C4H5N2+ 81.0447 -0.92
  82.0525 1 C4H6N2+ 82.0525 0
  91.0542 1 C7H7+ 91.0542 -0.73
  93.0334 1 C6H5O+ 93.0335 -0.77
  94.0413 1 C6H6O+ 94.0413 -0.49
  98.9996 1 C5H4Cl+ 98.9996 -0.04
  105.0446 1 C6H5N2+ 105.0447 -1.19
  109.0396 1 C5H5N2O+ 109.0396 -0.45
  110.9995 1 C6H4Cl+ 110.9996 -0.58
  113.0152 1 C6H6Cl+ 113.0153 -0.48
  121.0395 1 C6H5N2O+ 121.0396 -1.48
  126.9944 1 C6H4ClO+ 126.9945 -0.7
  129.01 1 C6H6ClO+ 129.0102 -1
  139.0057 1 C6H4ClN2+ 139.0058 -0.59
  141.0101 1 C7H6ClO+ 141.0102 -0.56
  155.0257 1 C8H8ClO+ 155.0258 -0.64
  175.0756 1 C11H11O2+ 175.0754 1.68
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0542 25525.4 71
  57.0698 128176.4 359
  65.0385 8076.8 22
  67.0543 7253.3 20
  69.0699 88774 248
  70.0777 44770.5 125
  72.984 9267.7 25
  75.0229 24663.8 69
  77.0385 45479.8 127
  81.0447 21001.2 58
  82.0525 18799.4 52
  91.0542 27452.8 76
  93.0334 11315.6 31
  94.0413 18799 52
  98.9996 356668.5 999
  105.0446 12231.1 34
  109.0396 43513.9 121
  110.9995 44106.8 123
  113.0152 37369.4 104
  121.0395 9658.2 27
  126.9944 111234.3 311
  129.01 50791.8 142
  139.0057 255810.2 716
  141.0101 59822.7 167
  155.0257 14898.3 41
  175.0756 3944 11
