ACCESSION: EA273906
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; 75%; R=7500; [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 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0542 1 C4H7+ 55.0542 -1.21
  57.0698 1 C4H9+ 57.0699 -0.64
  67.0543 1 C5H7+ 67.0542 0.94
  69.0699 1 C5H9+ 69.0699 -0.1
  70.0777 1 C5H10+ 70.0777 -0.02
  77.0386 1 C6H5+ 77.0386 0.56
  81.0447 1 C4H5N2+ 81.0447 0.19
  82.0525 1 C4H6N2+ 82.0525 -0.36
  91.0542 1 C7H7+ 91.0542 -0.18
  94.0413 1 C6H6O+ 94.0413 0.25
  98.9996 1 C5H4Cl+ 98.9996 -0.24
  105.0445 1 C6H5N2+ 105.0447 -2.14
  109.0396 1 C5H5N2O+ 109.0396 -0.54
  110.9999 1 C6H4Cl+ 110.9996 2.3
  113.015 1 C6H6Cl+ 113.0153 -1.9
  121.0396 1 C6H5N2O+ 121.0396 -0.57
  126.9944 1 C6H4ClO+ 126.9945 -0.62
  129.01 1 C6H6ClO+ 129.0102 -1.23
  139.0057 1 C6H4ClN2+ 139.0058 -0.52
  141.01 1 C7H6ClO+ 141.0102 -1.06
  155.0259 1 C8H8ClO+ 155.0258 0.46
  175.0752 1 C11H11O2+ 175.0754 -1.01
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0542 41975 110
  57.0698 220818.3 579
  67.0543 19887.8 52
  69.0699 376915.9 989
  70.0777 136396.1 357
  77.0386 51051 133
  81.0447 24938.2 65
  82.0525 43886.5 115
  91.0542 21391.8 56
  94.0413 27634.9 72
  98.9996 371294.9 974
  105.0445 16087.7 42
  109.0396 112903.2 296
  110.9999 29543.9 77
  113.015 122521.5 321
  121.0396 11366.8 29
  126.9944 380665.9 999
  129.01 160849.9 422
  139.0057 273420.2 717
  141.01 257785.9 676
  155.0259 96925.7 254
  175.0752 13663.3 35
