MassBank Record: MSBNK-BAFG-CSL2311106513
ACCESSION: MSBNK-BAFG-CSL2311106513
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
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$NAME: Carazolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H22N2O2
CH$EXACT_MASS: 298.1681
CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
CH$LINK: CAS
57775-29-8
CH$LINK: INCHIKEY
BQXQGZPYHWWCEB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6.882 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754
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: splash10-014l-1900000000-65ecfd23ebcd70dde7ec
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
56.0563 50.5 483
58.0706 10 95
72.0842 11.5 110
74.0636 29.7 284
89.0414 1.1 10
98.0974 2.6 24
100.1126 3.1 29
115.0539 4.2 40
116.0494 2.1 20
116.1073 14.3 136
117.058 2.3 22
127.0541 6.6 63
128.061 20.5 196
129.0696 46.6 446
130.0649 5.8 55
139.0542 35.3 338
140.0495 7.5 71
141.0695 7.8 74
151.0536 2.8 26
152.062 13.2 126
153.0613 2.2 21
154.0648 24 229
155.0722 9.3 89
156.0807 33.3 318
165.0695 11.4 109
166.0653 71.3 682
167.0731 104.3 999
168.0804 29.1 278
176.0615 3.1 29
177.0691 3.5 33
178.0648 8.6 82
179.0735 13.8 132
180.0799 9.8 93
182.0969 1.1 10
183.0674 14 134
184.0753 18.8 180
191.0728 10.4 99
192.0804 31.1 297
193.0884 55.8 534
194.0966 41.3 395
196.0768 2.5 23
203.0736 3.2 30
204.0808 10.7 102
205.0875 1.4 13
207.0678 4 38
220.0756 4.8 45
221.0812 1.3 12
222.0886 1.2 11
//