MassBank Record: MSBNK-Waters-WA001276
ACCESSION: MSBNK-Waters-WA001276
RECORD_TITLE: Labetalol; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0910000000-5a49891e3ecf2acb4192
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
106 31 31
107 20 20
116 12 12
119 8 8
120 16 16
127 8 8
132 16 16
133 20 20
134 71 71
135 16 16
136 8 8
144 16 16
147 35 35
148 8 8
162 999 999
163 86 86
164 74 74
165 55 55
179 59 59
180 24 24
184 20 20
185 8 8
190 110 110
191 12 12
203 16 16
207 63 63
208 8 8
252 8 8
294 118 118
295 20 20
311 59 59
312 12 12
329 59 59
330 12 12
351 8 8
//