ACCESSION: MSBNK-BAFG-CSL2311106795
RECORD_TITLE: 6-Acetylcodeine; 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$NAME: 6-Acetylcodeine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-002f-0793000000-4c52abbf01e30be9e6c7
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  43.028 4.6 22
  44.0581 4 19
  58.0708 18.7 90
  115.054 2.6 12
  121.0654 2.2 10
  128.0617 2.3 11
  137.0587 4.6 22
  141.0704 5.7 27
  144.0588 3 14
  146.0604 3.3 15
  152.0621 7.6 36
  153.0701 14.7 70
  154.0775 8.4 40
  155.0858 7.8 37
  158.0723 2.1 10
  159.0802 4.7 22
  161.0591 6.5 31
  164.0642 3.1 14
  165.0704 62.9 303
  166.0774 9.4 45
  167.0856 24.2 116
  168.0566 4.2 20
  169.0644 3.5 16
  169.1011 5.4 26
  171.0802 8.5 41
  172.0531 2.1 10
  172.0886 3 14
  175.0755 11.8 56
  176.0623 3.4 16
  177.0707 14.8 71
  178.0787 11 53
  179.0862 15.7 75
  180.0571 5.3 25
  181.0655 29.8 143
  181.1018 2.4 11
  182.0726 22.2 107
  183.0806 16.1 77
  185.0592 5.1 24
  186.067 4.4 21
  187.0755 8.1 39
  189.0701 3.7 17
  190.0793 4 19
  191.0868 17.4 83
  192.057 3.1 14
  192.1004 3 14
  193.0654 27.6 133
  193.0995 4.5 21
  194.0728 18 86
  195.0805 22 106
  196.0876 2.1 10
  197.0611 4.4 21
  197.0966 48.2 232
  198.0679 5.7 27
  199.0755 17.2 82
  200.0827 3.5 16
  201.0688 4.7 22
  201.0912 3.3 15
  202.0789 3.1 14
  203.0861 2.7 13
  205.0671 5.3 25
  207.0804 13.8 66
  208.0522 4.4 21
  208.0877 6.7 32
  209.0599 19.9 95
  209.0953 5.6 27
  210.0679 40 192
  211.0768 8 38
  212.0834 2.7 13
  213.0912 6.4 30
  215.107 25.8 124
  218.0729 3.1 14
  219.0807 13.7 66
  220.0875 6.6 31
  220.1096 3.2 15
  221.0604 6.5 31
  221.0962 8.1 39
  222.0694 4.8 23
  222.0965 2.7 13
  223.0757 30.9 149
  223.1111 2.6 12
  224.0816 5.2 25
  225.0918 174.4 841
  227.0714 2.3 11
  228.0782 2.4 11
  235.0757 3.4 16
  236.0831 13.9 67
  237.0928 11.5 55
  238.0977 4.6 22
  239.1045 3.4 16
  241.0864 13.2 63
  241.1203 2.5 12
  243.102 16.8 81
  248.1068 3.6 17
  250.1229 6.5 31
  251.1075 17.4 83
  252.1013 7.2 34
  253.1234 7 33
  266.1183 23.1 111
  267.125 15 72
  268.1329 2.3 11
  269.1187 5.3 25
  282.1496 46.4 223
  300.1595 10.6 51
  341.0939 3.1 14
  342.1705 207.1 999
//