ACCESSION: MSBNK-Waters-WA001935
RECORD_TITLE: Esmolol; 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$NAME: Esmolol
CH$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 45 V

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

PK$SPLASH: splash10-00kb-0690000000-48d7d72df04071882d26
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  107 8 8
  116 458 458
  117 16 16
  119 31 31
  121 8 8
  133 31 31
  145 501 501
  146 47 47
  159 24 24
  161 12 12
  162 47 47
  163 67 67
  164 8 8
  175 8 8
  180 20 20
  187 43 43
  193 43 43
  204 27 27
  205 8 8
  207 8 8
  219 482 482
  220 59 59
  222 12 12
  236 8 8
  254 153 153
  255 16 16
  261 8 8
  278 27 27
  296 999 999
  297 212 212
  298 24 24
  318 12 12
//