MassBank Record: MSBNK-Waters-WA001277
ACCESSION: MSBNK-Waters-WA001277
RECORD_TITLE: Labetalol; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Labetalol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H24N2O3
CH$EXACT_MASS: 328.17869
CH$SMILES: CC(CCc(c2)cccc2)NCC(O)c(c1)cc(C(N)=O)c(O)c1
CH$IUPAC: InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
CH$LINK: CAS
36894-69-6
CH$LINK: INCHIKEY
SGUAFYQXFOLMHL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2023191
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 10.000 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0956000000-b8df5142ecad9ca28a87
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
116 16 16
127 8 8
132 12 12
133 59 59
134 8 8
136 8 8
147 12 12
148 8 8
162 999 999
163 78 78
164 188 188
165 24 24
177 20 20
179 353 353
180 47 47
184 161 161
185 12 12
190 188 188
191 16 16
203 12 12
207 560 560
208 63 63
220 16 16
221 16 16
225 8 8
252 12 12
266 12 12
287 16 16
294 599 599
295 110 110
296 12 12
311 979 979
312 223 223
313 27 27
329 223 223
330 47 47
351 24 24
367 8 8
//