ACCESSION: MSBNK-BAFG-CSL23111019352
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$SPLASH: splash10-0uxr-0942000000-335b264e6831a6a37986
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  44.0489 12.4 40
  58.064 15.5 51
  77.0371 4.7 15
  91.052 4.5 14
  103.052 3.7 12
  115.0521 12.1 39
  121.0642 7 23
  127.0525 4.9 16
  128.0605 14.7 48
  129.0686 7.6 25
  131.0479 3.5 11
  137.0584 14 46
  141.0684 23.8 78
  143.0475 3.3 10
  144.0554 22.4 73
  145.0621 5 16
  146.0633 3.6 11
  152.0607 20.1 66
  153.0689 52.8 174
  154.0751 10.6 34
  155.0509 4.1 13
  155.0837 45.1 148
  156.0552 12.4 40
  157.0625 7.6 25
  158.071 12.1 39
  159.0785 20.6 68
  160.0735 4.2 13
  161.0588 35.3 116
  164.0655 4.3 14
  165.0687 105.9 349
  166.0768 11.1 36
  167.0847 9 29
  168.0544 20.7 68
  169.0625 9.7 32
  170.0712 8.7 28
  171.044 3.2 10
  171.0788 52.4 172
  172.0503 7 23
  172.0871 13.2 43
  173.0945 3.3 10
  174.0659 6.3 20
  175.0725 10.2 33
  177.0712 6.2 20
  178.0772 9.4 31
  179.0857 10.7 35
  180.0554 3.7 12
  180.0971 4 13
  181.0637 65.6 216
  182.071 23 75
  183.0438 9.1 30
  183.0779 63 207
  184.0509 8.1 26
  184.086 4.6 15
  185.0597 19.8 65
  185.0951 5.9 19
  186.0642 10.2 33
  187.074 28 92
  187.1114 9.1 30
  189.0725 6.5 21
  190.0771 7.2 23
  191.0839 16.6 54
  192.0989 5.6 18
  193.0645 33.8 111
  194.0708 29.4 97
  195.0778 12.2 40
  197.0573 16.2 53
  197.0947 10.7 35
  198.0659 27.6 91
  199.0741 89.1 294
  200.0813 15 49
  201.0684 5 16
  201.0867 9 29
  202.0776 3.5 11
  203.0848 4.4 14
  205.0639 3.7 12
  207.0784 9 29
  208.0517 4.1 13
  208.0883 5.4 17
  209.0577 23.6 77
  209.092 4.9 16
  210.0673 20.7 68
  211.0755 16.8 55
  212.0828 13.8 45
  213.0889 23.5 77
  214.0897 3.5 11
  215.1051 85.2 281
  218.0727 4 13
  219.0794 11.5 37
  220.0884 4.8 15
  220.1083 3.5 11
  221.0577 6.7 22
  221.095 7.1 23
  223.0747 22.9 75
  224.0825 4.4 14
  225.0899 61.8 204
  226.065 3.2 10
  228.0735 3.5 11
  235.0737 3.9 12
  236.0814 6.7 22
  237.0898 3 9
  238.0993 4 13
  239.1033 3.4 11
  241.0858 29.6 97
  241.1146 3.1 10
  243.101 36.7 121
  250.1221 7.1 23
  251.104 5.8 19
  252.0995 5.9 19
  253.1178 3.7 12
  266.1159 19.7 65
  267.1233 9.8 32
  282.1458 18.8 62
  300.1595 302.6 999
//