ACCESSION: MSBNK-Waters-WA000993
RECORD_TITLE: Codeine; 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$NAME: Codeine
CH$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 60 V

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

PK$SPLASH: splash10-0udi-0698000000-6b35f6647b820ccee34d
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  110 8 8
  121 12 12
  137 35 35
  144 8 8
  153 12 12
  155 39 39
  159 43 43
  161 71 71
  162 8 8
  163 8 8
  167 8 8
  168 12 12
  171 24 24
  172 20 20
  174 8 8
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  177 8 8
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  182 12 12
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  302 16 16
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  322 12 12
//