MassBank Record: MSBNK-BAFG-CSL2311095168
ACCESSION: MSBNK-BAFG-CSL2311095168
RECORD_TITLE: Climbazole; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Climbazole
CH$COMPOUND_CLASS: Pharmaceutical; Personal_care_product
CH$FORMULA: C15H17ClN2O2
CH$EXACT_MASS: 292.0979
CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2
CH$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: INCHIKEY
OWEGWHBOCFMBLP-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.761 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-092d-9700000000-376a5941eb85cc1a0a35
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
55.0604 10.6 213
57.0763 32.4 651
65.043 1.9 38
67.0583 1.4 28
69.0487 1.6 32
69.074 36.6 735
70.0809 13.6 273
72.9876 3.3 66
73.009 0.5 10
74.0172 1.1 22
75.0252 6.9 138
77.0411 10.6 213
78.0511 0.5 10
81.0469 4.8 96
82.0547 5.3 106
91.0554 5.8 116
93.0342 4.8 96
94.0428 4.3 86
99.0007 49.7 999
99.0466 0.7 14
102.0451 0.6 12
107.0468 0.7 14
109.039 9.5 190
110.9995 38.8 779
113.0146 11.3 227
119.049 1.7 34
120.0564 2.2 44
125.0131 0.7 14
126.9939 33.7 677
127.0285 1.8 36
129.0096 15.2 305
137.1078 0.7 14
139.0049 5.6 112
139.0293 0.5 10
141.0098 27.3 548
147.0789 1.3 26
155.0257 7.3 146
161.0996 0.8 16
175.0764 1.8 36
//