MassBank Record: MSBNK-BAFG-CSL2311106509
ACCESSION: MSBNK-BAFG-CSL2311106509
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-004r-2900000000-85fe92136156918733d7
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
56.0543 3.5 87
58.0704 1.9 47
58.084 0.5 12
65.0426 2.9 72
72.0826 0.9 22
74.018 2.9 72
74.0356 0.4 9
74.0719 0.5 12
75.0253 8.2 204
76.0339 2.3 57
76.0598 0.4 9
77.0412 15 373
78.0486 3.1 77
86.0171 1.7 42
87.0245 4.7 117
87.0576 0.4 9
88.0204 0.8 19
88.0338 2 49
89.0406 18.2 453
90.0486 2.2 54
91.0555 0.8 19
98.015 0.8 19
99.0239 1.7 42
100.0306 0.8 19
101.0389 6.8 169
102.0472 6 149
103.055 0.9 22
110.0149 0.4 9
111.0247 0.5 12
112.0307 0.5 12
113.0392 16.4 408
113.0657 0.9 22
114.0333 1.3 32
114.0467 2 49
115.0543 9.2 229
116.0493 0.9 22
117.0584 2 49
125.0382 1.5 37
126.0466 8.7 216
127.0542 20.4 508
128.0617 20.5 510
129.0426 0.4 9
129.0565 0.7 17
129.0745 0.5 12
130.0653 0.7 17
137.0382 3.4 84
138.0464 5 124
139.0546 40.1 999
139.0857 0.6 14
140.0499 25.5 635
141.0568 0.8 19
149.0403 1.2 29
150.0465 5.5 137
151.0544 4.9 122
152.0583 3.7 92
153.0569 2.9 72
154.0651 8.2 204
155.066 0.8 19
162.0491 1.2 29
163.0544 7.9 196
164.0535 8.2 204
165.0561 1.3 32
165.0691 3.3 82
166.0655 12 298
167.0723 2.9 72
174.0479 0.7 17
175.0522 0.6 14
176.0517 1.1 27
177.0576 1.7 42
178.0652 1 24
182.0634 0.6 14
188.0474 1.3 32
189.0605 1.7 42
190.0657 7.8 194
191.0727 5.3 132
191.099 0.4 9
201.0554 0.5 12
//