ACCESSION: MSBNK-BAFG-CSL2311106787
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$SPLASH: splash10-002f-0493000000-b2c8579a75157baa9e6c
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  43.0258 7.2 15
  58.0709 31.6 69
  137.0596 6.6 14
  141.0701 5 10
  146.0599 5.1 11
  152.0623 4.9 10
  153.0692 8.5 18
  154.0773 5.4 11
  155.0857 9.3 20
  159.0803 6.4 14
  161.0594 9.9 21
  165.0702 75.9 166
  166.0769 9.3 20
  167.0858 35 76
  169.1015 8.3 18
  171.0807 6.7 14
  175.0755 18.7 40
  177.0705 19.3 42
  178.0778 12.9 28
  179.0851 20.9 45
  181.065 29.2 63
  182.0728 27 59
  183.0805 27.9 61
  185.0598 7.2 15
  186.0672 5 10
  187.0752 13.5 29
  190.0809 5.4 11
  191.0847 26.9 58
  192.1007 5.1 11
  193.0646 44.5 97
  193.0996 7.7 16
  194.0722 19.2 42
  195.0801 35.4 77
  197.096 100.5 220
  199.0751 26.1 57
  201.0718 4.8 10
  201.0915 4.7 10
  203.0832 7.5 16
  205.0647 7.2 15
  207.0799 23.4 51
  208.0879 8.9 19
  209.0598 32 70
  209.0958 10.9 23
  210.0675 59.9 131
  211.0749 16.1 35
  212.0826 5 10
  213.0916 13 28
  215.1065 50.4 110
  219.0806 21.4 46
  220.0883 13.2 28
  221.0952 15.1 33
  222.0659 5.3 11
  223.076 56.6 123
  224.0832 6.3 13
  225.0912 445.2 975
  228.078 5 10
  236.0829 25.9 56
  237.0913 21.7 47
  238.0974 6.7 14
  239.1043 9.7 21
  241.0862 25.3 55
  241.121 4.9 10
  243.1015 33.2 72
  250.1219 13.9 30
  251.1067 34.1 74
  252.1019 10.9 23
  253.1224 10.9 23
  266.1178 44.2 96
  267.1249 30.3 66
  268.1329 5.5 12
  269.1165 10.7 23
  282.1499 63.7 139
  283.0957 6.6 14
  300.16 17.4 38
  342.1707 456 999
//