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MassBank Record: WA001933

Esmolol; LC-ESI-Q; MS; POS; 75 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001933
RECORD_TITLE: Esmolol; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-05nb-0900000000-744ecdc2cc57f06ad7f6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  100 16 16
  103 227 227
  105 603 603
  107 419 419
  108 20 20
  109 8 8
  115 247 247
  116 102 102
  117 204 204
  118 31 31
  119 537 537
  120 43 43
  121 172 172
  122 8 8
  123 8 8
  128 8 8
  129 12 12
  131 39 39
  132 8 8
  133 772 772
  134 90 90
  135 24 24
  137 82 82
  144 27 27
  145 999 999
  146 94 94
  147 24 24
  148 24 24
  149 12 12
  151 39 39
  159 24 24
  160 20 20
  161 27 27
  162 31 31
  163 67 67
  174 20 20
  219 35 35
  296 125 125
  297 12 12
  318 8 8
//

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