ACCESSION: MSBNK-BAFG-CSL2311106794
RECORD_TITLE: 6-Acetylcodeine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udi-3900000000-ea3b4469ce8b402ff2ba
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  42.0431 0.8 22
  43.0266 14.4 397
  43.0543 0.8 22
  51.0286 8.2 226
  58.0698 0.5 13
  65.0426 6.5 179
  73.0103 0.5 13
  73.021 0.5 13
  74.0185 8.9 245
  75.0262 8.8 242
  76.0341 8.3 229
  77.0417 25.1 692
  78.049 5.6 154
  85.0097 0.7 19
  86.017 3.3 91
  87.0246 6.1 168
  88.0337 2.4 66
  89.0406 21.5 593
  91.0549 2.3 63
  98.0159 4.2 115
  98.0328 0.4 11
  99.0235 4.4 121
  100.0321 1.8 49
  100.0471 0.4 11
  101.0393 4.5 124
  102.0469 14.1 389
  103.0552 1 27
  110.015 1.1 30
  111.0256 0.8 22
  113.0393 8 220
  114.046 2.4 66
  115.0548 31.2 861
  122.0166 0.9 24
  125.0389 5.1 140
  126.0468 24.2 667
  127.0544 12.5 344
  128.0624 9.5 262
  129.0467 0.7 19
  137.0397 2.6 71
  138.0458 1.1 30
  139.0547 21.9 604
  140.0596 0.7 19
  141.0692 0.9 24
  149.0387 2.6 71
  150.0466 32.7 902
  151.0548 34.2 943
  152.0626 36.2 999
  153.0708 1.2 33
  155.0501 0.5 13
  161.039 1.6 44
  162.0468 5.5 151
  163.0547 26.3 725
  163.0907 0.8 22
  164.0637 5.3 146
  165.0703 4.4 121
  174.0467 1.7 46
  175.0544 0.8 22
  176.0629 5.8 160
  177.0704 0.9 24
  185.0366 0.4 11
  186.0507 0.8 22
  187.054 5.4 149
  188.0637 1.9 52
  189.0701 3.3 91
  199.0577 0.5 13
  200.0606 0.6 16
  203.072 0.5 13
//