ACCESSION: EA273907
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0542 1 C4H7+ 55.0542 0.06
  57.0698 1 C4H9+ 57.0699 -0.64
  65.0385 1 C5H5+ 65.0386 -1.79
  69.0699 1 C5H9+ 69.0699 0.19
  70.0777 1 C5H10+ 70.0777 -0.31
  72.9837 1 C3H2Cl+ 72.984 -2.93
  75.023 1 C6H3+ 75.0229 0.45
  77.0387 1 C6H5+ 77.0386 0.95
  81.0449 1 C4H5N2+ 81.0447 2.66
  82.0523 1 C4H6N2+ 82.0525 -2.68
  91.0541 1 C7H7+ 91.0542 -1.72
  93.0336 1 C6H5O+ 93.0335 1.28
  94.0411 1 C6H6O+ 94.0413 -1.98
  98.9996 1 C5H4Cl+ 98.9996 -0.04
  105.045 1 C6H5N2+ 105.0447 2.72
  109.0395 1 C5H5N2O+ 109.0396 -1.18
  110.9995 1 C6H4Cl+ 110.9996 -0.94
  113.0152 1 C6H6Cl+ 113.0153 -0.75
  121.0402 1 C6H5N2O+ 121.0396 4.72
  126.9945 1 C6H4ClO+ 126.9945 -0.54
  129.0102 1 C6H6ClO+ 129.0102 0.47
  139.0057 1 C6H4ClN2+ 139.0058 -0.16
  141.01 1 C7H6ClO+ 141.0102 -0.91
  155.0262 1 C8H8ClO+ 155.0258 2.2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0542 57836.8 99
  57.0698 198223.4 342
  65.0385 21505.8 37
  69.0699 174715.6 301
  70.0777 82109.3 141
  72.9837 25861.6 44
  75.023 33171.4 57
  77.0387 72218.6 124
  81.0449 39675.4 68
  82.0523 30860.8 53
  91.0541 49051.2 84
  93.0336 20859.8 35
  94.0411 41189.8 71
  98.9996 578912.7 999
  105.045 22062.6 38
  109.0395 67932.1 117
  110.9995 85052.7 146
  113.0152 55024.2 94
  121.0402 22467.3 38
  126.9945 201441.3 347
  129.0102 82539 142
  139.0057 427479.4 737
  141.01 93834.3 161
  155.0262 23333.9 40
