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MassBank Record: WA001277

Labetalol; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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