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
//