ACCESSION: MSBNK-Athens_Univ-AU236403
RECORD_TITLE: Climbazol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2364
CH$NAME: Climbazol
CH$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: 292.0978555
CH$SMILES: CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1
CH$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$LINK: CHEMSPIDER
34752
CH$LINK: COMPTOX
DTXSID6046555
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.790 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 293.1053
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-002e-0900000000-e93f0ee7356c9c49e894
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0144 C6H6Cl+ 2 113.0153 -7.14
120.0558 C8H8O+ 2 120.057 -9.72
121.0636 C8H9O+ 2 121.0648 -10.06
125.0141 C8HN2+ 3 125.0134 5.4
126.9936 C6H4ClO+ 1 126.9945 -6.86
127.9969 C5[13]CH4ClO+ 1 127.9984 -11.98
128.9905 C6H4[37]ClO+ 1 128.9921 -12.37
129.0094 C6H6ClO+ 2 129.0102 -6.33
129.9942 C4H3ClN2O+ 2 129.9928 10.29
130.0127 C5[13]CH6ClO+ 1 130.0141 -10.46
131.0062 C6H6[37]ClO+ 1 131.0078 -11.87
132.0094 C4H5ClN2O+ 2 132.0085 6.68
133.1006 C10H13+ 2 133.1012 -4.36
137.1065 C8H13N2+ 3 137.1073 -6.2
141.0092 C7H6ClO+ 2 141.0102 -7
142.0125 C6[13]CH6ClO+ 1 142.0141 -11.08
143.0062 C7H6[37]ClO+ 1 143.0078 -10.83
144.0097 C5H5ClN2O+ 2 144.0085 8.67
144.0929 C11H12+ 3 144.0934 -3.33
146.0709 C10H10O+ 2 146.0726 -11.65
147.0793 C10H11O+ 2 147.0804 -7.91
153.0458 C9H10Cl+ 3 153.0466 -4.86
155.0247 C8H8ClO+ 2 155.0258 -7.39
156.0278 C7[13]CH8ClO+ 1 156.0297 -12.49
157.0214 C8H8[37]ClO+ 1 157.0234 -12.91
161.0949 C11H13O+ 2 161.0961 -7.42
162.1012 C11H14O+ 2 162.1039 -16.61
166.1091 C9H14N2O+ 1 166.1101 -5.6
175.0748 C11H11O2+ 2 175.0754 -3.02
179.0615 C11H12Cl+ 3 179.0622 -3.88
181.0571 C9H10ClN2+ 1 181.0527 24.32
190.0976 C12H14O2+ 2 190.0988 -6.65
191.102 C11[13]CH14O2+ 1 191.1027 -3.87
197.0719 C11H14ClO+ 2 197.0728 -4.35
198.0748 C10[13]CH14ClO+ 1 198.0767 -9.34
199.0689 C11H14[37]ClO+ 1 199.0704 -7.35
200.072 C9H13ClN2O+ 2 200.0711 4.51
225.0676 C12H14ClO2+ 2 225.0677 -0.33
293.1043 C15H18ClN2O2+ 1 293.1051 -2.82
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
113.0144 2160 9
120.0558 1464 6
121.0636 1724 7
125.0141 1656 7
126.9936 92192 394
127.9969 5716 24
128.9905 24360 104
129.0094 116920 499
129.9942 1180 5
130.0127 7312 31
131.0062 33084 141
132.0094 1232 5
133.1006 1288 5
137.1065 10196 43
141.0092 233620 999
142.0125 16980 72
143.0062 56772 242
144.0097 2552 10
144.0929 1476 6
146.0709 1320 5
147.0793 4292 18
153.0458 1720 7
155.0247 108676 464
156.0278 9324 39
157.0214 25452 108
161.0949 13304 56
162.1012 5148 22
166.1091 5504 23
175.0748 2480 10
179.0615 1984 8
181.0571 1208 5
190.0976 7144 30
191.102 1200 5
197.0719 220788 944
198.0748 25276 108
199.0689 56836 243
200.072 4208 17
225.0676 1860 7
293.1043 2600 11
//
