ACCESSION: EA273905
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0542 1 C4H7+ 55.0542 0.06
  57.0698 1 C4H9+ 57.0699 -0.99
  67.0541 1 C5H7+ 67.0542 -1.59
  69.0699 1 C5H9+ 69.0699 0.05
  70.0777 1 C5H10+ 70.0777 0.26
  77.0384 1 C6H5+ 77.0386 -2.03
  81.0451 1 C4H5N2+ 81.0447 4.02
  82.0526 1 C4H6N2+ 82.0525 1.22
  98.9996 1 C5H4Cl+ 98.9996 -0.14
  109.0395 1 C5H5N2O+ 109.0396 -1.09
  113.0152 1 C6H6Cl+ 113.0153 -0.21
  126.9945 1 C6H4ClO+ 126.9945 -0.31
  129.0101 1 C6H6ClO+ 129.0102 -0.46
  137.1076 1 C8H13N2+ 137.1073 1.93
  139.0056 1 C6H4ClN2+ 139.0058 -0.95
  141.0101 1 C7H6ClO+ 141.0102 -0.77
  155.0258 1 C8H8ClO+ 155.0258 -0.25
PK$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
