ACCESSION: MSBNK-BAFG-CSL23111019340
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0uyi-0951000000-b3b4d5a69861c863988f
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  44.0489 19.5 53
  58.0641 25.7 70
  77.037 4.8 13
  91.053 6.7 18
  115.0532 12.5 34
  121.0632 10.4 28
  127.0521 5.6 15
  128.0604 12.4 34
  129.069 9.9 27
  131.047 4.1 11
  137.0583 24.8 68
  141.0684 23.8 65
  143.0481 5 13
  144.0561 27.7 76
  145.0631 5.2 14
  152.0605 12.9 35
  153.0682 58.3 160
  154.0765 9.8 27
  155.0502 6.3 17
  155.0841 63.2 174
  156.0558 14.5 39
  157.0629 9.7 26
  158.0709 16.9 46
  159.0788 35.3 97
  160.0746 5.3 14
  161.0584 60.4 166
  164.067 5.4 14
  165.069 130 358
  166.0763 13.7 37
  167.0832 13.1 36
  168.055 26.6 73
  169.063 12.2 33
  170.0721 9.7 26
  171.0466 4 11
  171.0784 66 181
  172.0513 10.8 29
  172.0865 18.1 49
  173.096 6.5 17
  174.066 11.6 31
  175.0746 22.4 61
  177.0738 10.6 29
  178.0775 12 33
  179.0854 19.9 54
  180.0976 6 16
  181.0634 86.5 238
  181.0962 8.3 22
  182.0712 31 85
  183.0424 4.5 12
  183.079 115.1 317
  184.0514 9.4 25
  184.0864 8.4 23
  185.0599 29.8 82
  185.0945 10.2 28
  186.0662 16.8 46
  187.0751 52.9 145
  187.1097 20.1 55
  189.0732 5.7 15
  190.078 8.4 23
  191.0844 28.9 79
  192.0995 11.3 31
  193.0644 60 165
  193.0998 6.3 17
  194.0712 46.7 128
  195.0795 19.9 54
  197.058 12.2 33
  197.0936 21.3 58
  198.066 34.5 95
  199.0744 169.9 468
  200.0834 27.8 76
  201.089 24.4 67
  202.0785 5.7 15
  203.0858 5.1 14
  205.0646 5.5 15
  207.0783 13.8 38
  208.0871 10.1 27
  209.0591 36.7 101
  209.0934 14 38
  210.0679 29.9 82
  211.0744 29.3 80
  212.0823 23.3 64
  213.0896 44.1 121
  214.0921 7.9 21
  215.1062 174.1 479
  218.0728 4.2 11
  219.0792 13.3 36
  220.0868 10.9 30
  221.0587 9.5 26
  221.0945 15.2 41
  223.0742 42.7 117
  224.0806 9.1 25
  225.0901 119.5 329
  226.0993 5.3 14
  227.0671 4.3 11
  228.0776 4.3 11
  228.0976 4.5 12
  235.0779 4.3 11
  236.0843 14.8 40
  237.0884 8.7 23
  238.0975 8.2 22
  239.1045 7.9 21
  241.0856 63.3 174
  241.1193 5.3 14
  243.1003 71.9 198
  248.1074 4.6 12
  250.1244 12.1 33
  251.106 19 52
  252.1027 10.1 27
  253.1222 7.9 21
  266.1181 35.7 98
  267.1237 21 57
  282.1491 34 93
  300.16 362.5 999
//