ACCESSION: MSBNK-BAFG-CSL23111019341
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0gis-0920000000-f8e9ff79d6a77dae1d9f
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  42.0332 2.2 12
  44.0487 17.1 96
  55.0173 5.8 32
  57.0328 3.5 19
  58.0642 15.9 89
  69.0324 3.9 21
  77.0377 8.5 47
  79.0524 2.6 14
  91.0526 9 50
  103.0519 7.3 41
  105.0686 2.1 11
  107.047 2.4 13
  115.0522 25.4 142
  116.0605 4.1 23
  117.0671 2.3 12
  121.064 8.7 48
  122.0351 2.7 15
  127.0519 9.8 55
  128.0608 32.3 181
  129.0688 17.3 97
  131.0476 7 39
  132.0775 2.8 15
  137.0586 22.6 127
  139.056 3.7 20
  140.061 2 11
  141.0682 45.7 257
  142.0758 5.8 32
  143.0486 7.4 41
  143.0843 3.7 20
  144.0556 41.1 231
  145.0638 6.8 38
  146.0343 3.4 19
  146.067 4.2 23
  151.0534 5 28
  152.0602 40.3 226
  153.0684 111 624
  154.0752 24.1 135
  155.0495 12.8 72
  155.0839 62.8 353
  156.0558 24.5 137
  157.0634 16.6 93
  158.0715 24.8 139
  159.043 7 39
  159.0791 22.9 128
  160.0522 2.2 12
  160.0745 5.6 31
  161.0583 52 292
  164.0645 7 39
  165.0684 177.6 999
  166.0758 21.7 122
  167.084 15.1 84
  168.055 38.1 214
  169.0638 22.2 124
  170.0349 2.5 14
  170.0716 15.9 89
  171.0446 11.8 66
  171.0792 93.3 524
  172.0507 13.1 73
  172.0863 20.2 113
  173.095 4.9 27
  174.0667 7.9 44
  175.0746 12.1 68
  176.0639 5.1 28
  177.0686 8.7 48
  178.0763 18.8 105
  179.0848 17.6 99
  180.056 9.9 55
  180.0942 3.2 18
  181.0639 105.5 593
  181.0948 3.9 21
  182.071 43.3 243
  183.0455 21.9 123
  183.0792 54.1 304
  184.0517 14.7 82
  184.0852 8.1 45
  185.0582 37.9 213
  185.0938 10.8 60
  186.065 17.2 96
  187.0734 23.5 132
  187.1094 8.5 47
  189.0683 10.9 61
  190.0773 13.3 74
  191.085 23.7 133
  192.0553 2.2 12
  192.0984 3.4 19
  193.0648 37 208
  193.1005 3.7 20
  194.0712 46.1 259
  195.0785 18.7 105
  196.0483 2.1 11
  197.0578 31.8 178
  197.0943 11.3 63
  198.0664 48.9 275
  199.0744 87.9 494
  200.0816 18.8 105
  201.068 9.5 53
  201.0921 6.2 34
  202.0774 6.5 36
  203.0859 3.6 20
  205.0626 8.9 50
  207.0792 11.7 65
  208.0509 7.4 41
  208.0871 9.3 52
  209.0574 24.6 138
  209.091 5.8 32
  210.0675 36.8 207
  211.0752 19.9 111
  212.0818 16.4 92
  213.0532 3.8 21
  213.0905 26.6 149
  214.0904 4.1 23
  215.1056 37.3 209
  218.0725 5.1 28
  219.0783 9.8 55
  220.0874 6.8 38
  220.1112 8.6 48
  221.0605 11.2 62
  221.095 5.7 32
  223.0737 33.2 186
  224.0811 3.6 20
  225.0588 1.9 10
  225.0897 46.1 259
  226.0616 4 22
  226.0875 3.8 21
  227.0696 3.2 18
  228.0794 2.6 14
  234.092 2.6 14
  235.0735 4.4 24
  236.0794 7.5 42
  237.0861 3.4 19
  238.0945 3.9 21
  238.1194 2.5 14
  239.0723 2.5 14
  239.0996 3 16
  241.0844 25.9 145
  243.1015 8.8 49
  248.1053 6.4 36
  250.122 5.8 32
  251.1003 6.7 37
  252.1016 6.3 35
  266.1166 19.9 111
  267.1257 4.6 25
  282.1482 5.2 29
  300.1587 28.2 158
//