ACCESSION: MSBNK-BAFG-CSL2311106792
RECORD_TITLE: 6-Acetylcodeine; 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$NAME: 6-Acetylcodeine
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₂₀H₂₃NO₄
CH$EXACT_MASS: 341.1627
CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C
CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3
CH$LINK: CAS 6703-27-1
CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 6.207 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 342.17
MS$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$SPLASH: splash10-0gc0-0930000000-88a40a824c98cc6b88ca
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  43.0268 15.6 102
  44.0586 4.3 28
  58.0705 9.3 61
  77.0409 3.1 20
  91.0561 4.4 28
  94.0661 1.5 9
  103.0561 2.8 18
  105.0702 1.6 10
  115.0545 11.6 76
  121.0654 2.3 15
  127.0546 6.1 40
  128.0622 13.1 86
  129.0703 6.1 40
  131.0496 2.7 17
  132.0814 2.2 14
  137.0607 5 32
  139.0541 2.7 17
  141.0704 18.9 124
  143.0482 2.3 15
  144.0577 9.4 61
  145.0648 2.3 15
  146.0628 2.4 15
  151.0552 7.7 50
  152.0632 48.9 322
  153.0707 64.4 424
  154.078 28.5 187
  155.0483 3 19
  155.0857 17 112
  156.0573 9.6 63
  157.0653 5.8 38
  158.0728 7.2 47
  159.0444 1.9 12
  159.0809 4.9 32
  160.0517 2.8 18
  161.0601 11.8 77
  164.0628 10 65
  165.071 151.6 999
  166.0787 19.5 128
  167.0858 24.6 162
  168.057 16.8 110
  169.0658 9.4 61
  169.1024 1.9 12
  170.0728 4.7 30
  171.0447 3.6 23
  171.0809 18.5 121
  172.0535 3.2 21
  172.088 4.4 28
  174.0695 2.8 18
  175.0748 5.8 38
  176.0619 12.6 83
  177.0704 20.6 135
  178.0783 27.3 179
  179.0857 16.2 106
  180.0576 19.5 128
  181.0658 81.8 539
  182.0732 41.5 273
  183.0445 4 26
  183.0814 13 85
  184.0527 6.2 40
  185.0602 10 65
  185.0957 2 13
  186.0674 3.9 25
  187.0766 4.2 27
  187.1129 1.9 12
  189.0704 14.3 94
  190.0784 14.6 96
  191.0869 17.6 115
  192.0571 5.2 34
  192.0951 1.8 11
  193.0654 20.7 136
  193.1011 2.4 15
  194.0734 26.6 175
  195.0807 18.4 121
  196.053 4.2 27
  196.0887 1.6 10
  197.06 8.1 53
  197.0969 14.6 96
  198.0684 12.7 83
  199.0761 15.5 102
  200.0838 4.1 27
  201.0696 6.1 40
  201.09 1.8 11
  202.0786 7.1 46
  203.0854 2.4 15
  205.0659 10.6 69
  206.075 2.5 16
  206.0962 2.3 15
  207.0442 3.5 23
  207.0803 11.8 77
  208.0524 13.8 90
  208.0884 6.7 44
  209.0603 24.3 160
  209.0943 4.9 32
  210.0688 46.4 305
  211.0755 7.7 50
  212.0474 3.1 20
  212.0839 2.8 18
  213.0555 1.7 11
  213.0929 5.4 35
  215.106 5.3 34
  218.0737 5 32
  218.0979 1.8 11
  219.082 10.9 71
  220.0891 3.5 23
  220.1125 11.1 73
  221.0599 16.8 110
  222.0664 3.8 25
  223.0757 21.1 139
  224.0802 2.7 17
  224.1075 1.7 11
  225.0566 3.1 20
  225.0914 21.6 142
  226.0611 1.9 12
  227.0706 2.5 16
  234.0925 2.7 17
  235.0757 6.3 41
  235.0972 1.8 11
  236.0832 6.8 44
  237.0908 3.7 24
  238.0898 2.5 16
  238.1239 1.7 11
  239.0721 1.7 11
  240.1385 2.6 17
  241.087 5.7 37
  248.1079 5.7 37
  250.1222 5.2 34
  251.1003 3.7 24
  252.1025 4.6 30
  266.1174 12 79
//