ACCESSION: MSBNK-BAFG-CSL2311106782
RECORD_TITLE: 6-Acetylcodeine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0gb9-0910000000-126b80832fc8d80ee7aa
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  43.0268 14 89
  43.0494 1.6 10
  44.0569 5.6 35
  58.0706 6 38
  77.0414 6.5 41
  91.0552 5.3 33
  103.0544 4.1 26
  115.0544 23.2 147
  116.0619 2.7 17
  117.0663 2.3 14
  118.04 1.9 12
  121.0633 1.6 10
  127.0537 10.5 66
  128.0613 27.9 177
  129.0696 11.5 73
  131.0492 5.2 33
  137.0592 3.3 21
  139.053 6 38
  140.0631 2.2 14
  141.0694 22.8 145
  142.0763 2.6 16
  143.0485 2.6 16
  144.0562 9.6 61
  145.0644 1.8 11
  146.0357 2.1 13
  146.0682 1.6 10
  151.0536 14.2 90
  152.062 92.1 586
  153.0694 82.7 526
  154.0769 23.8 151
  155.0491 6.3 40
  155.0851 11.1 70
  156.0561 7.9 50
  157.0633 6.1 38
  158.0723 4.6 29
  159.0431 2 12
  159.0777 1.8 11
  160.0499 1.8 11
  161.059 6.6 42
  163.0543 3.3 21
  164.0619 15.4 98
  165.0698 156.9 999
  166.0763 48.4 308
  167.0843 11.2 71
  168.0563 19.2 122
  169.0636 12.3 78
  170.0356 2 12
  170.0719 3.3 21
  171.0431 3.5 22
  171.0796 13.1 83
  172.0518 3.1 19
  172.0866 2.8 17
  175.0729 2.4 15
  176.0616 11.7 74
  177.0688 7.6 48
  178.0774 30.7 195
  179.0523 2 12
  179.0843 10.7 68
  180.0565 18.2 115
  181.0641 76 483
  182.0722 31.8 202
  182.0928 2 12
  183.0427 12.3 78
  183.0785 5 31
  184.051 7.3 46
  184.081 1.6 10
  185.059 8.8 56
  186.067 2.3 14
  187.0752 1.9 12
  189.069 20 127
  190.077 10.7 68
  191.0839 10.2 64
  192.0555 3.4 21
  193.0647 14.9 94
  194.072 16.5 105
  195.0798 9 57
  196.0518 2.2 14
  197.0592 13.1 83
  197.0937 4.1 26
  198.0653 7.8 49
  199.0739 8.6 54
  200.0655 3.1 19
  201.0704 4.5 28
  202.0772 5.9 37
  204.0784 1.6 10
  205.0641 11.9 75
  206.071 1.9 12
  206.0966 2 12
  207.0445 2.5 15
  207.0782 8.1 51
  208.0515 9 57
  208.0851 1.6 10
  209.0595 12.1 77
  209.0953 2 12
  210.0661 18.5 117
  211.0753 3.8 24
  213.0558 1.6 10
  213.0889 1.6 10
  218.0707 5.4 34
  218.0961 1.7 10
  219.0798 6.3 40
  219.105 2.1 13
  220.083 2.2 14
  220.111 6.7 42
  221.0582 13.1 83
  222.0678 2.2 14
  223.0752 10.6 67
  225.09 3.6 22
  234.0897 3.2 20
  235.074 5.1 32
  236.0761 2 12
  237.0857 1.6 10
  248.1072 2.6 16
  250.0874 1.7 10
  266.1163 2.4 15
//