ACCESSION: MSBNK-BAFG-CSL2311106786
RECORD_TITLE: 6-Acetylcodeine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udi-1900000000-f94bd71483bb22ee1968
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  43.0277 14.2 163
  44.0582 2.7 31
  65.0434 6.2 71
  74.0188 4.7 54
  75.026 5.7 65
  76.0337 5.1 58
  77.042 28.2 325
  78.0499 5.3 61
  86.0169 1.3 15
  87.0256 2.8 32
  88.0328 2 23
  89.0412 18.8 217
  90.0501 1.1 12
  91.0566 4.8 55
  98.016 2.2 25
  99.0239 1.9 21
  101.0395 4.4 50
  102.0476 16.3 188
  103.0551 2.6 30
  111.0247 1.2 13
  113.0388 7.1 81
  114.0467 3.7 42
  115.0552 54.4 628
  125.0383 4 46
  126.047 24.4 281
  127.0546 26.4 304
  128.0624 19.9 229
  131.0489 1.3 15
  137.0398 1.3 15
  138.0473 2 23
  139.0554 33.3 384
  140.0623 1.8 20
  141.0695 4 46
  149.0378 2 23
  150.0472 29.6 341
  151.0551 51 589
  152.0629 86.5 999
  153.0704 5.4 62
  154.0665 0.9 10
  155.0503 3.2 36
  161.0382 0.9 10
  162.0471 3.7 42
  163.0548 33.4 385
  164.0625 17.9 206
  165.0706 20 230
  168.0579 1.5 17
  174.046 1.6 18
  175.0553 2.1 24
  176.0628 9.9 114
  177.0714 2 23
  178.0777 2.9 33
  181.065 1 11
  187.0558 5.1 58
  188.0627 3.1 35
  189.0711 10 115
  190.0662 1 11
  200.062 1.4 16
  204.0811 0.9 10
//