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MassBank Record: MSBNK-Waters-WA000994

Codeine; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: MSBNK-Waters-WA000994
RECORD_TITLE: Codeine; 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$NAME: Codeine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H21NO3
CH$EXACT_MASS: 299.15214
CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
CH$LINK: CAS 76-57-3
CH$LINK: INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N
CH$LINK: COMPTOX DTXSID2020341

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 8.700 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$SPLASH: splash10-0udi-0009000000-b2d787a6a5be643f7696
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  103 8 8
  187 8 8
  199 8 8
  215 39 39
  225 12 12
  241 8 8
  243 39 39
  282 20 20
  298 12 12
  300 999 999
  301 180 180
  302 20 20
  318 43 43
  319 8 8
  322 8 8
//

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