ACCESSION: MSBNK-BAFG-CSL2311106788
RECORD_TITLE: 6-Acetylcodeine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-1900000000-b45955da9dae63ac91d7
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  43.0261 16.3 132
  51.0288 2.4 19
  65.0418 5.2 42
  74.0173 2.9 23
  75.0255 3.8 30
  76.0334 3.8 30
  77.0408 24.5 198
  78.0491 5.4 43
  87.0244 1.7 13
  89.0399 15.4 124
  90.0471 1.3 10
  91.0551 5.3 43
  98.0156 1.4 11
  99.024 1.3 10
  101.0385 4.6 37
  102.0465 14.8 120
  103.0543 3.2 25
  113.0383 5.8 47
  114.0457 5 40
  115.0543 66 535
  116.0623 1.4 11
  118.0409 2.1 17
  125.0372 3.7 30
  126.0459 21.7 176
  127.0537 29.9 242
  128.0619 26.9 218
  129.0677 1.9 15
  131.0484 1.7 13
  138.0454 1.8 14
  139.0539 36.3 294
  140.0602 2.2 17
  141.069 6.6 53
  149.0367 1.8 14
  150.0458 25 202
  151.0538 56 454
  152.0616 123.1 999
  153.069 10.9 88
  155.0487 4 32
  162.0454 2.4 19
  163.0535 32.1 260
  164.0619 23.4 189
  165.0693 34.9 283
  168.0565 1.9 15
  174.0461 1.4 11
  175.0535 1.9 15
  176.0619 13.4 108
  177.0683 4 32
  178.0767 5.9 47
  181.0646 3.6 29
  187.0537 3.1 25
  188.0604 3.4 27
  189.0686 12.6 102
  200.0605 2.5 20
  202.0765 1.4 11
  204.0781 1.3 10
//