ACCESSION: MSBNK-BAFG-CSL2311106789
RECORD_TITLE: 6-Acetylcodeine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0uxr-0900000000-850cb292aedec1f8f63f
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  43.0268 16.7 103
  44.0573 3.4 21
  58.0701 2.9 17
  65.0423 2.1 13
  77.0409 10.9 67
  89.0397 4.1 25
  91.0557 6.1 37
  94.0421 1.8 11
  102.0466 3.6 22
  103.0539 5.3 32
  114.0458 2.7 16
  115.0544 53.9 334
  116.0617 4 24
  118.0411 3.7 22
  126.0462 5.7 35
  127.0539 24.6 152
  128.0622 45.6 282
  129.0693 5.7 35
  131.049 5.6 34
  139.0544 22 136
  140.0611 4.2 26
  141.0696 20.2 125
  142.0757 1.7 10
  143.0487 2.6 16
  144.0564 4.5 27
  150.0459 5.8 35
  151.0543 34.2 212
  152.0624 161 999
  153.0698 58.1 360
  154.0768 7.3 45
  155.0486 12.8 79
  156.0565 2.8 17
  157.0646 3.8 23
  161.0598 1.8 11
  163.0543 13.2 81
  164.0623 28.4 176
  165.0701 112.3 696
  166.078 4.6 28
  167.0846 1.6 9
  168.0565 11.2 69
  169.0645 7.3 45
  170.036 2.5 15
  171.0447 2.7 16
  171.0802 1.9 11
  176.062 18.2 112
  177.0693 6.7 41
  178.078 20.2 125
  179.0534 1.9 11
  179.0858 3.7 22
  180.0568 4.9 30
  181.0647 33.2 206
  182.0722 3.8 23
  183.0435 8.6 53
  184.0518 3.2 19
  185.0594 3.1 19
  189.0697 25.6 158
  190.0774 4.9 30
  191.0855 3.3 20
  192.0557 2.9 17
  193.0641 5.7 35
  194.0709 2.4 14
  195.0798 1.8 11
  197.059 3.9 24
  200.0603 2.6 16
  201.0693 1.6 9
  202.0783 2.5 15
  204.0806 4 24
  205.0642 5.2 32
  205.0863 2 12
  207.0789 3.4 21
  209.0595 2.2 13
  218.0962 2.5 15
  221.0601 3.1 19
//