ACCESSION: MSBNK-BAFG-CSL23111019344
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0v00-0900000000-6fafd65be5f82c8dd646
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  39.022 2.8 12
  42.0325 2.7 11
  44.0487 12.1 53
  51.0219 2.9 12
  55.0164 2.3 10
  65.0373 4.8 21
  77.0373 34.6 151
  78.0448 5.2 22
  89.0377 10.4 45
  90.0449 3.1 13
  91.0528 14.2 62
  94.0395 3.4 14
  101.0374 5.7 24
  102.0449 15.5 67
  103.0528 9.9 43
  113.0382 3.8 16
  114.0453 11.5 50
  115.0528 157.1 688
  116.0606 9.8 42
  117.0665 3 13
  118.0395 8.4 36
  126.0444 16.9 74
  127.0524 82.4 361
  128.0605 122.8 538
  129.0688 15 65
  131.0477 9.7 42
  139.0529 42.5 186
  140.0606 8.5 37
  141.0678 56.6 248
  142.0769 3.5 15
  143.0479 7.1 31
  144.0551 10.6 46
  146.0344 2.8 12
  150.0453 7.6 33
  151.0521 46.9 205
  152.061 227.9 999
  153.0684 79.6 348
  154.0766 7.3 31
  155.0485 48 210
  156.0558 5.6 24
  157.0628 6.7 29
  161.0591 2.7 11
  163.0533 16.5 72
  164.0601 32.4 142
  165.0684 123.4 540
  166.0778 4.5 19
  167.0798 3.4 14
  168.0564 16.8 73
  169.0635 15 65
  170.0341 6.9 30
  170.0707 2.6 11
  171.044 5.1 22
  171.0809 3.7 16
  176.0605 10.2 44
  177.0682 5.9 25
  178.0745 21 92
  179.0608 4 17
  179.0847 4.4 19
  180.0545 4.4 19
  181.0642 31.3 137
  182.0711 2.7 11
  183.0424 25.6 112
  184.0511 3.6 15
  185.0589 5.4 23
  189.0687 28.8 126
  190.0731 3 13
  191.0806 3.2 14
  193.0617 5 21
  197.057 9.1 39
  198.0659 2.8 12
  200.0604 3.2 14
  202.0759 2.3 10
  205.0628 4.6 20
  209.0609 3.7 16
//