ACCESSION: MSBNK-Eawag-EA273904
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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
CH$LINK: COMPTOX DTXSID6046555

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00kb-4900000000-c59325caf1f78034097c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.29
  67.0541 C5H7+ 1 67.0542 -1.59
  69.0699 C5H9+ 1 69.0699 0.48
  70.0777 C5H10+ 1 70.0777 -0.17
  81.0446 C4H5N2+ 1 81.0447 -1.17
  82.0526 C4H6N2+ 1 82.0525 0.13
  98.9997 C5H4Cl+ 1 98.9996 1.27
  103.0307 C5H8Cl+ 1 103.0309 -2.18
  109.0397 C5H5N2O+ 1 109.0396 1.02
  113.0151 C6H6Cl+ 1 113.0153 -1.1
  126.9945 C6H4ClO+ 1 126.9945 -0.23
  129.0102 C6H6ClO+ 1 129.0102 -0.15
  137.107 C8H13N2+ 1 137.1073 -2.59
  141.0101 C7H6ClO+ 1 141.0102 -0.21
  155.0258 C8H8ClO+ 1 155.0258 0.2
  161.0961 C11H13O+ 2 161.0961 0.05
  166.11 C9H14N2O+ 1 166.1101 -0.27
  190.0987 C12H14O2+ 2 190.0988 -0.48
  197.0727 C11H14ClO+ 1 197.0728 -0.15
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0699 202974.3 122
  67.0541 41869.2 25
  69.0699 1187250.7 717
  70.0777 39211.5 23
  81.0446 26958 16
  82.0526 121353.9 73
  98.9997 29053.2 17
  103.0307 21688.1 13
  109.0397 148706.2 89
  113.0151 78291.7 47
  126.9945 171863.8 103
  129.0102 421586.7 254
  137.107 56063.2 33
  141.0101 607321.8 366
  155.0258 284548.8 171
  161.0961 52344.7 31
  166.11 36430.2 22
  190.0987 22916.4 13
  197.0727 1653606 999
//