ACCESSION: MSBNK-BAFG-CSL23111019342
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0uxr-0900000000-c904b439a17a86054775
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  41.0378 1.8 10
  42.0333 1.8 10
  44.0484 15.9 91
  55.0168 4.3 24
  57.0324 2.2 12
  58.064 7.7 44
  69.0326 2.2 12
  77.037 13 74
  79.0528 3.6 20
  89.0372 2.5 14
  91.0532 14 80
  94.0388 3.4 19
  102.0449 2.8 16
  103.0529 9.2 52
  105.0684 2.7 15
  107.0473 2.2 12
  115.0526 60.8 348
  116.0608 10.8 61
  117.0688 3.4 19
  118.04 4.7 26
  121.0641 3.2 18
  122.0357 4.1 23
  126.0444 2 11
  127.0523 29.4 168
  128.0607 82.9 475
  129.068 24.5 140
  131.0474 11.2 64
  132.0565 2.2 12
  137.0587 8.2 47
  139.0525 12.4 71
  140.0607 7 40
  141.0686 58.8 337
  142.0768 8.3 47
  143.0483 9.3 53
  143.0837 2.9 16
  144.056 32.6 187
  145.0628 5.7 32
  146.0349 6.9 39
  151.0524 13.8 79
  152.0604 116.4 667
  153.0684 131.6 755
  154.0757 22.6 129
  155.049 30.4 174
  155.0831 24.6 141
  156.0559 21.3 122
  157.0645 16.6 95
  158.0715 13.9 79
  159.0423 7.3 41
  159.0793 5.9 33
  160.0504 2.1 12
  160.0745 2.5 14
  161.0584 26.6 152
  163.0546 3.2 18
  164.0606 11.9 68
  165.0689 174.1 999
  166.0759 16.4 94
  167.0845 8.4 48
  168.0552 28.7 164
  169.0641 30.1 172
  170.0359 7.5 43
  170.0706 11.2 64
  171.0439 12.7 72
  171.0793 44.8 257
  172.0511 6.8 39
  172.0854 6.3 36
  173.0925 1.9 10
  174.0673 2.6 14
  175.0725 4.4 25
  176.0625 6.2 35
  177.0691 4.9 28
  178.0763 25 143
  179.0843 10.6 60
  180.0561 9.1 52
  180.0901 2 11
  181.0638 70.3 403
  182.0717 26 149
  183.0435 46.5 266
  183.0758 11.2 64
  184.0504 15.9 91
  184.0834 3.5 20
  185.058 26.5 152
  185.0905 3.4 19
  186.0675 3.3 18
  187.075 3.9 22
  189.0679 19.1 109
  190.0755 11.9 68
  191.0835 9.7 55
  193.0638 20.7 118
  194.0711 18.6 106
  195.0769 8.1 46
  196.0494 2.5 14
  197.0583 28 160
  197.0914 2.8 16
  198.0665 27.5 157
  199.0746 21.8 125
  200.079 6.2 35
  201.0688 4.4 25
  202.0764 5.7 32
  205.0631 5.2 29
  207.0798 6.7 38
  208.0517 7.9 45
  208.087 2.6 14
  209.0582 14.5 83
  210.0659 11.7 67
  211.0743 8.1 46
  212.079 5.7 32
  213.0915 4 22
  215.1034 2.1 12
  218.0715 2.3 13
  219.0794 3.9 22
  220.0813 1.8 10
  220.1122 5.8 33
  221.0595 7.2 41
  223.0752 10.7 61
  224.081 2.2 12
  225.0883 5.1 29
  226.0627 2.1 12
  234.0897 2.1 12
  235.0739 2.1 12
  236.0863 3 17
  241.0851 2.3 13
  248.1086 3.3 18
  266.1168 3.6 20
//