ACCESSION: MSBNK-Waters-WA001932
RECORD_TITLE: Esmolol; 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$NAME: Esmolol
CH$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 90 V

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

PK$SPLASH: splash10-066r-0900000000-4943e22e6948d40ffb75
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  100 8 8
  102 31 31
  103 787 787
  105 999 999
  106 27 27
  107 627 627
  108 24 24
  115 960 960
  116 161 161
  117 212 212
  118 646 646
  119 266 266
  120 90 90
  121 121 121
  122 8 8
  127 20 20
  128 35 35
  129 27 27
  130 8 8
  131 43 43
  132 59 59
  133 548 548
  134 55 55
  135 8 8
  136 12 12
  137 27 27
  144 196 196
  145 556 556
  146 35 35
  147 20 20
  148 24 24
  149 8 8
  151 16 16
  155 8 8
  156 16 16
  161 8 8
  163 12 12
  168 8 8
  174 16 16
  296 235 235
  297 31 31
  318 20 20
//