ACCESSION: MSBNK-BAFG-CSL2311106790
RECORD_TITLE: 6-Acetylcodeine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0uxr-0900000000-7b9aa6e55ac8abd92704
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  43.0264 15.1 93
  58.0695 2.1 13
  65.0422 2.1 13
  77.0416 14.8 91
  78.049 3.2 19
  89.0402 6.4 39
  91.0563 5.7 35
  101.0395 1.8 11
  102.0474 7.5 46
  103.0548 4.2 26
  113.0391 1.7 10
  114.0471 3.2 19
  115.0548 62.5 388
  116.061 3.5 21
  118.0406 3.1 19
  125.0398 1.7 10
  126.0462 11.1 68
  127.0546 34.1 211
  128.0627 39.5 245
  129.0697 4.4 27
  131.0494 4.2 26
  139.055 32.7 203
  140.062 5.2 32
  141.0699 15.2 94
  144.0569 1.8 11
  150.0468 10.9 67
  151.055 44.3 275
  152.0628 160.8 999
  153.0697 36.1 224
  154.0758 4 24
  155.0494 10.7 66
  157.0643 1.8 11
  163.0541 19.2 119
  164.0617 31.7 196
  165.0705 76.2 473
  166.0746 2.4 14
  168.0572 7 43
  169.0644 3.5 21
  171.045 1.7 10
  176.0619 15 93
  177.0679 6.4 39
  178.0774 14 86
  179.0846 1.8 11
  180.0566 2 12
  181.0658 17.4 108
  183.0453 4.3 26
  187.0547 1.9 11
  188.0631 2.4 14
  189.0703 21.7 134
  190.0769 2.5 15
  193.0654 2.1 13
  197.0593 1.9 11
  200.0627 2.6 16
  202.0763 2.2 13
  204.0806 3.4 21
  205.0657 3.7 22
  218.0951 1.7 10
//