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
//