ACCESSION: MSBNK-BAFG-CSL23111019345
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Codeine
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₈H₂₁NO₃
CH$EXACT_MASS: 299.1521
CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
CH$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
CH$LINK: CAS 76-57-3
CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.043 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 300.1594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0v00-0900000000-34fbdd7f5e7fbf382de9
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  39.0229 3.4 13
  44.0487 9.3 38
  51.0219 5 20
  63.021 4.4 18
  65.0371 6.8 27
  75.0221 3.4 13
  76.029 3.2 13
  77.0373 45.7 187
  78.0457 8.7 35
  88.0304 2.8 11
  89.0372 19.5 80
  90.0449 4.3 17
  91.053 13.2 54
  94.0386 3 12
  101.0364 7.2 29
  102.0443 23.3 95
  103.0526 11.6 47
  113.0375 7.1 29
  114.045 13.7 56
  115.0528 186.1 763
  116.0606 7.9 32
  117.0565 2.5 10
  118.0393 7.9 32
  126.0454 27.6 113
  127.0529 94.1 386
  128.0606 114.1 468
  129.0428 2.6 10
  129.069 9.7 39
  131.0472 9.2 37
  139.0527 61.6 252
  140.0599 8.2 33
  141.068 46.1 189
  142.0393 2.6 10
  143.0465 4.4 18
  144.0557 4.2 17
  150.0447 16.3 66
  151.0525 67.7 277
  152.0607 243.4 999
  153.0686 52.2 214
  154.0751 3.6 14
  155.0504 39.8 163
  156.0567 2.6 10
  157.0633 2.9 11
  163.0527 26.2 107
  164.0605 31.5 129
  165.0686 93.5 383
  166.0718 2.6 10
  167.0786 3.2 13
  168.0562 10 41
  169.0615 8.8 36
  170.0349 4.7 19
  176.0602 13.8 56
  177.0713 6.3 25
  178.076 15.7 64
  179.0569 3.1 12
  181.0628 16.2 66
  183.0429 10.6 43
  189.0689 24.2 99
  190.0758 2.6 10
  197.0577 3.2 13
//