ACCESSION: MSBNK-Waters-WA001274
RECORD_TITLE: Labetalol; LC-ESI-Q; MS; POS; 90 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 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4i-0901000000-620f95131e91c6ca7fb7
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  103 16 16
  104 20 20
  105 102 102
  106 999 999
  107 521 521
  108 24 24
  111 8 8
  116 290 290
  117 157 157
  118 298 298
  119 74 74
  120 94 94
  121 8 8
  122 8 8
  127 8 8
  130 20 20
  132 82 82
  133 121 121
  134 611 611
  135 137 137
  136 12 12
  144 114 114
  145 16 16
  147 51 51
  148 16 16
  151 16 16
  157 63 63
  158 8 8
  159 8 8
  162 474 474
  163 51 51
  165 63 63
  166 8 8
  177 8 8
  179 12 12
  180 12 12
  184 12 12
  185 24 24
  190 20 20
  203 16 16
  207 20 20
  287 16 16
  294 31 31
  311 90 90
  312 8 8
  329 400 400
  330 86 86
  351 31 31
  367 24 24
//