ACCESSION: MSBNK-Waters-WA001934
RECORD_TITLE: Esmolol; 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$NAME: Esmolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₅NO₄
CH$EXACT_MASS: 295.17836
CH$SMILES: COC(=O)CCc(c1)ccc(OCC(O)CNC(C)C)c1
CH$IUPAC: InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
CH$LINK: CAS 81147-92-4
CH$LINK: INCHIKEY AQNDDEOPVVGCPG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022995

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 12.420 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$SPLASH: splash10-00kb-0910000000-0ea9527efae987ea61bf
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  100 16 16
  103 8 8
  105 90 90
  107 118 118
  115 8 8
  116 274 274
  117 31 31
  119 396 396
  120 20 20
  121 86 86
  131 16 16
  133 266 266
  134 31 31
  137 39 39
  145 999 999
  146 94 94
  147 20 20
  149 8 8
  151 31 31
  159 51 51
  160 12 12
  161 39 39
  162 63 63
  163 110 110
  164 12 12
  177 8 8
  187 27 27
  193 31 31
  204 16 16
  219 212 212
  220 27 27
  254 31 31
  296 219 219
  297 31 31
  318 8 8
//