ACCESSION: MSBNK-Athens_Univ-AU236406
RECORD_TITLE: Climbazol; LC-ESI-QTOF; MS2; CE: Ramp 21.4-32.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.4-32.0 eV
AC$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 9.795 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$FOCUSED_ION: BASE_PEAK 293.1062
MS$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: splash10-014j-9710000000-98e780c124242b004052
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0539 C4H7+ 1 55.0542 -5.81
57.0695 C4H9+ 1 57.0699 -7.11
58.0728 C3[13]CH9+ 1 58.0738 -16.9
67.0538 C5H7+ 1 67.0542 -6.63
69.0697 C5H9+ 1 69.0699 -2.04
70.0754 C4[13]CH9+ 1 70.0738 23.29
81.0443 C4H5N2+ 1 81.0447 -5.46
82.0522 C4H6N2+ 1 82.0525 -3.8
85.0646 C5H9O+ 2 85.0648 -2.66
99.0001 C5H4Cl+ 1 98.9996 4.88
103.0314 C5H8Cl+ 2 103.0309 4.8
109.0407 C4H10ClO+ 2 109.0415 -6.86
113.0163 C6H6Cl+ 1 113.0153 9.12
115.0769 C3H14ClNO+ 2 115.0758 8.85
126.9944 C6H4ClO+ 1 126.9945 -1.16
128.991 C6H4[37]ClO+ 1 128.9921 -8.41
129.01 C6H6ClO+ 2 129.0102 -1.09
131.0069 C6H6[37]ClO+ 1 131.0078 -6.39
137.1069 C8H13N2+ 3 137.1073 -3.27
141.0097 C7H6ClO+ 2 141.0102 -3.65
142.0128 C6[13]CH6ClO+ 1 142.0141 -9.18
143.0064 C7H6[37]ClO+ 1 143.0078 -9.23
155.025 C8H8ClO+ 2 155.0258 -5.56
156.0286 C7[13]CH8ClO+ 1 156.0297 -7.03
157.0219 C8H8[37]ClO+ 1 157.0234 -9.5
161.0953 C11H13O+ 2 161.0961 -4.98
166.1091 C9H14N2O+ 1 166.1101 -6.08
197.0722 C11H14ClO+ 2 197.0728 -2.95
198.0758 C10[13]CH14ClO+ 1 198.0767 -4.57
199.0695 C11H14[37]ClO+ 1 199.0704 -4.45
200.0727 C9H13ClN2O+ 2 200.0711 7.91
225.0673 C12H14ClO2+ 2 225.0677 -1.91
293.1053 C15H18ClN2O2+ 1 293.1051 0.67
294.1084 C14[13]CH18ClN2O2+ 1 294.109 -2.19
295.1029 C15H18[37]ClN2O2+ 1 295.1027 0.54
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0539 9364 7
57.0695 365976 312
58.0728 13148 11
67.0538 10660 9
69.0697 1170944 999
70.0754 66644 56
81.0443 6760 5
82.0522 67468 57
85.0646 7092 6
99.0001 9172 7
103.0314 8012 6
109.0407 47436 40
113.0163 9444 8
115.0769 55996 47
126.9944 58808 50
128.991 16280 13
129.01 98276 83
131.0069 26276 22
137.1069 17388 14
141.0097 143024 122
142.0128 9620 8
143.0064 34788 29
155.025 63468 54
156.0286 6004 5
157.0219 19248 16
161.0953 11548 9
166.1091 26160 22
197.0722 573268 489
198.0758 73524 62
199.0695 162352 138
200.0727 10976 9
225.0673 26556 22
293.1053 122440 104
294.1084 22012 18
295.1029 40016 34
//
