ACCESSION: EA273911
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0542 1 C4H7+ 55.0542 -0.48
  57.0699 1 C4H9+ 57.0699 -0.47
  67.0542 1 C5H7+ 67.0542 0.35
  69.0699 1 C5H9+ 69.0699 0.19
  70.0777 1 C5H10+ 70.0777 -0.02
  77.0386 1 C6H5+ 77.0386 0.43
  81.0447 1 C4H5N2+ 81.0447 -0.92
  82.0525 1 C4H6N2+ 82.0525 -0.48
  91.0545 1 C7H7+ 91.0542 2.89
  98.9996 1 C5H4Cl+ 98.9996 -0.35
  109.0396 1 C5H5N2O+ 109.0396 -0.08
  113.0152 1 C6H6Cl+ 113.0153 -0.48
  126.9945 1 C6H4ClO+ 126.9945 -0.23
  129.0101 1 C6H6ClO+ 129.0102 -0.22
  137.1072 1 C8H13N2+ 137.1073 -1.13
  139.0057 1 C6H4ClN2+ 139.0058 -0.16
  141.0102 1 C7H6ClO+ 141.0102 -0.13
  155.0258 1 C8H8ClO+ 155.0258 -0.19
  161.0956 1 C11H13O+ 161.0961 -3.11
  197.0728 1 C11H14ClO+ 197.0728 0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0542 30636.8 49
  57.0699 173507.7 283
  67.0542 26699.3 43
  69.0699 612183.3 999
  70.0777 74430.4 121
  77.0386 19068.8 31
  81.0447 17402.4 28
  82.0525 42244.3 68
  91.0545 7543.2 12
  98.9996 106899.5 174
  109.0396 98224.6 160
  113.0152 90891.9 148
  126.9945 318131.5 519
  129.0101 239734.2 391
  137.1072 13249.4 21
  139.0057 67374.1 109
  141.0102 339503 554
  155.0258 155324.3 253
  161.0956 10752.3 17
  197.0728 72920.5 118
