MassBank Record: SM818301



 Climbazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM818301
RECORD_TITLE: Climbazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8183

CH$NAME: Climbazole CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H17ClN2O2 CH$EXACT_MASS: 292.09786 CH$SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)Oc1ccc(Cl)cc1 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$LINK: CHEBI 83719 CH$LINK: PUBCHEM CID:37907 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 34752
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.019 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 293.105 MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00kf-8980000000-cd56c3a621c4b8f5f75a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0024 C3HO+ 2 53.0022 4.29 55.0544 C4H7+ 1 55.0542 3.74 57.0701 C4H9+ 1 57.0699 3.55 67.0543 C5H7+ 1 67.0542 1.52 69.07 C5H9+ 1 69.0699 1.5 70.0778 C5H10+ 1 70.0777 1.56 81.0448 C4H5N2+ 1 81.0447 0.44 82.0526 C4H6N2+ 1 82.0525 0.55 85.0648 C5H9O+ 1 85.0648 0.59 87.0804 C5H11O+ 1 87.0804 -0.47 95.0491 C6H7O+ 1 95.0491 -0.61 95.0603 C5H7N2+ 1 95.0604 -0.39 98.9997 C5H4Cl+ 1 98.9996 1.05 103.0309 C5H8Cl+ 1 103.0309 0.41 109.0397 C5H5N2O+ 1 109.0396 0.47 110.9998 C6H4Cl+ 1 110.9996 1.96 113.0153 C6H6Cl+ 1 113.0153 0.32 115.0754 C6H11O2+ 2 115.0754 0.51 124.0631 C6H8N2O+ 1 124.0631 0.12 125.0151 C7H6Cl+ 1 125.0153 -0.94 126.9946 C6H4ClO+ 1 126.9945 0.53 129.0102 C6H6ClO+ 1 129.0102 0.52 137.1073 C8H13N2+ 1 137.1073 0.06 139.0057 C6H4ClN2+ 2 139.0058 -0.09 141.0102 C7H6ClO+ 1 141.0102 -0.05 155.0258 C8H8ClO+ 1 155.0258 0.08 159.0206 C7H8ClO2+ 1 159.0207 -0.64 161.0961 C11H13O+ 2 161.0961 0.17 162.1041 C11H14O+ 2 162.1039 1.13 165.1023 C9H13N2O+ 1 165.1022 0.56 166.1102 C9H14N2O+ 1 166.1101 0.68 190.0986 C12H14O2+ 2 190.0988 -1.36 197.0729 C11H14ClO+ 1 197.0728 0.59 225.0677 C12H14ClO2+ 1 225.0677 0.21 293.1053 C15H18ClN2O2+ 1 293.1051 0.49 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 53.0024 366154.5 2 55.0544 570534.1 4 57.0701 21024922 162 67.0543 1452003.5 11 69.07 94414048 730 70.0778 5042881 39 81.0448 695115.3 5 82.0526 6018457.5 46 85.0648 373017.2 2 87.0804 140001.8 1 95.0491 133926 1 95.0603 379500.7 2 98.9997 1344135.2 10 103.0309 1148140.4 8 109.0397 6093673 47 110.9998 147589 1 113.0153 2189485.2 16 115.0754 12924269 100 124.0631 421567 3 125.0151 136876.8 1 126.9946 8666915 67 129.0102 14056099 108 137.1073 3988652.8 30 139.0057 858197.3 6 141.0102 20212354 156 155.0258 7921199.5 61 159.0206 354806 2 161.0961 957871.3 7 162.1041 135645.9 1 165.1023 622586.4 4 166.1102 4353716.5 33 190.0986 474394.2 3 197.0729 55077928 426 225.0677 2382922 18 293.1053 129054648 999 //