ACCESSION: MSBNK-Eawag-EA273901
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0002-0920000000-d3bba77f5a405dab0163
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0526 C4H6N2+ 1 82.0525 0.13
  95.0602 C5H7N2+ 1 95.0604 -1.63
  109.0397 C5H5N2O+ 1 109.0396 0.19
  115.0754 C6H11O2+ 1 115.0754 0.64
  124.0632 C6H8N2O+ 1 124.0631 0.93
  129.0101 C6H6ClO+ 1 129.0102 -0.22
  129.0906 C7H13O2+ 1 129.091 -3.53
  137.1073 C8H13N2+ 1 137.1073 0.11
  141.0101 C7H6ClO+ 1 141.0102 -0.63
  155.0257 C8H8ClO+ 1 155.0258 -0.9
  165.1023 C9H13N2O+ 1 165.1022 0.12
  166.11 C9H14N2O+ 1 166.1101 -0.21
  169.0057 C8H6ClO2+ 1 169.0051 3.47
  197.0729 C11H14ClO+ 1 197.0728 0.61
  225.0677 C12H14ClO2+ 1 225.0677 -0.11
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  82.0526 76965.5 11
  95.0602 42855.8 6
  109.0397 380331.9 55
  115.0754 215506.1 31
  124.0632 76378.5 11
  129.0101 179481.1 26
  129.0906 17984.3 2
  137.1073 1429664.6 207
  141.0101 285412 41
  155.0257 155506.6 22
  165.1023 129034.8 18
  166.11 1023303.7 148
  169.0057 31539.5 4
  197.0729 6876565.7 999
  225.0677 2441913.2 354
//