ACCESSION: MSBNK-BAFG-CSL2311106783
RECORD_TITLE: 6-Acetylcodeine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0uxr-0900000000-ea119fa823070d1ed04d
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  43.0267 16.3 104
  51.0277 2.7 17
  58.0706 2.4 15
  65.042 4.6 29
  75.0266 2.1 13
  76.0339 1.6 10
  77.0415 21.2 136
  78.0493 5 32
  89.0402 11.2 72
  90.0476 1.9 12
  91.0558 5.9 37
  101.0395 4.1 26
  102.0466 13.5 86
  103.0546 4.5 28
  113.0384 4.8 30
  114.0465 5.1 32
  115.0546 65.8 422
  116.0621 2.7 17
  118.0393 1.7 10
  125.0383 1.9 12
  126.0468 17.1 109
  127.0542 39.1 251
  128.0622 37.6 241
  129.0693 1.7 10
  131.0484 2.9 18
  139.0546 37.2 239
  140.0618 4.1 26
  141.0697 11.7 75
  143.0491 1.6 10
  150.046 20.5 131
  151.0546 55.5 356
  152.0624 155.4 999
  153.0694 21.6 138
  154.0724 1.7 10
  155.0492 8.5 54
  162.0466 2.1 13
  163.0541 29.9 192
  164.0618 29.7 190
  165.0701 52.6 338
  167.0744 1.7 10
  168.0567 4.3 27
  169.0663 2.5 16
  175.0537 1.7 10
  176.062 14.4 92
  177.0695 4.8 30
  178.078 9.1 58
  181.0652 9.3 59
  183.044 1.7 10
  187.0549 2.6 16
  188.062 2.9 18
  189.0698 17.4 111
  190.0728 1.9 12
  191.0753 1.9 12
  200.061 2.6 16
  203.0728 1.8 11
  204.0813 2.8 18
//