MassBank Record: MSBNK-Waters-WA001275
ACCESSION: MSBNK-Waters-WA001275
RECORD_TITLE: Labetalol; LC-ESI-Q; MS; POS; 75 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-08fr-0900000000-083e8c089d98e4eed208
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
105 8 8
106 364 364
107 192 192
108 12 12
116 106 106
117 55 55
118 31 31
119 43 43
120 82 82
121 8 8
127 20 20
130 12 12
131 8 8
132 47 47
133 59 59
134 443 443
135 94 94
136 16 16
144 94 94
145 27 27
147 63 63
148 12 12
157 27 27
159 8 8
162 999 999
163 102 102
164 31 31
165 82 82
166 8 8
176 8 8
177 16 16
179 16 16
180 31 31
184 27 27
185 24 24
190 47 47
203 24 24
207 16 16
287 8 8
294 27 27
311 35 35
312 8 8
329 137 137
330 27 27
351 12 12
367 8 8
//