ACCESSION: MSBNK-BAFG-CSL2311106793
RECORD_TITLE: 6-Acetylcodeine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ufr-2900000000-09271d460d1194b7ec69
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  42.0421 0.9 15
  43.0265 14.7 256
  51.029 6.8 118
  58.0689 0.6 10
  65.0426 7.3 127
  73.0108 0.6 10
  74.0179 6.8 118
  75.0252 9.3 162
  76.0335 6.4 111
  77.0414 27.3 475
  78.0483 6 104
  85.008 0.6 10
  86.0164 2.1 36
  87.0243 5.1 88
  88.0326 2.2 38
  89.0404 20.4 355
  90.0472 0.8 13
  91.0563 3.5 61
  98.0158 3.8 66
  99.0232 2.5 43
  100.0311 1.4 24
  101.0386 4.7 81
  102.0463 16.5 287
  103.0539 1.6 27
  110.0149 0.7 12
  111.0235 0.7 12
  113.0384 6.9 120
  114.0459 2.9 50
  115.0541 43.7 761
  125.0389 4.3 74
  126.0459 23.4 407
  127.0538 16.9 294
  128.0614 14 244
  137.038 1.4 24
  138.0472 2.2 38
  139.0542 29.9 521
  140.0609 0.9 15
  141.0679 2.3 40
  149.0384 3 52
  150.0461 29.3 510
  151.0536 44.9 782
  152.0618 57.3 999
  153.0677 2.4 41
  154.063 0.7 12
  155.0506 1.3 22
  161.0364 1.2 20
  162.045 4.9 85
  163.0538 28.9 503
  163.0928 1 17
  164.0616 9.9 172
  165.0689 10 174
  166.0651 0.7 12
  174.044 1.2 20
  175.0546 1.8 31
  176.0613 8.6 149
  177.0689 1.4 24
  178.0734 1.9 33
  187.0518 5.8 101
  188.0609 2.8 48
  189.0688 4.9 85
  190.0639 0.6 10
  200.0598 1.3 22
  201.0616 0.8 13
//