ACCESSION: MSBNK-BAFG-CSL2311106791
RECORD_TITLE: 6-Acetylcodeine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-02w9-0960000000-2110958ab84f5596307f
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  43.0265 11.8 97
  44.0571 4.8 39
  58.0707 17.7 146
  77.0417 2 16
  91.0549 3.5 28
  94.0652 1.9 15
  103.053 1.2 9
  105.0696 1.6 13
  115.0542 4.5 37
  121.0641 3.5 28
  127.0537 2 16
  128.0612 4.1 33
  129.0697 3.6 29
  131.0473 1.9 15
  132.0795 1.3 10
  137.0592 8.2 67
  139.0524 1.2 9
  141.0697 10.6 87
  143.0475 1.7 14
  144.0566 6.7 55
  144.0794 2.5 20
  145.0638 2.4 19
  146.0586 2.2 18
  151.0547 1.8 14
  152.0622 18.8 155
  153.0694 27.9 231
  154.0766 15.6 129
  155.0505 1.8 14
  155.0851 18.2 150
  156.0566 3.9 32
  157.0641 4.5 37
  158.0718 5.7 47
  159.0431 1.5 12
  159.0797 7.4 61
  160.0503 1.9 15
  160.0766 2.5 20
  161.0593 12.3 101
  164.062 4.7 38
  165.07 120.6 999
  166.0766 18.9 156
  167.0852 37.7 312
  168.0565 11.8 97
  169.0644 5.5 45
  169.1009 6.1 50
  170.0738 2.7 22
  171.045 2.9 24
  171.0793 14.7 121
  172.0536 3.6 29
  172.0874 5.8 48
  174.0661 2.8 23
  175.075 9.5 78
  176.0617 5.7 47
  177.0699 24.3 201
  178.0773 18.3 151
  179.0855 23.9 197
  180.0564 10.6 87
  180.0937 3.3 27
  181.0646 54.9 454
  181.0976 2.9 24
  182.072 40.1 332
  183.0449 2.2 18
  183.0795 25.9 214
  184.0504 2.8 23
  184.0829 2 16
  185.0596 9.7 80
  185.0942 2.2 18
  186.0665 6.7 55
  187.0755 10.3 85
  187.1106 3.5 28
  189.0691 5.5 45
  189.0894 1.3 10
  190.0778 10.5 86
  191.0855 27.4 226
  192.0575 4.8 39
  192.0993 3.2 26
  193.0645 30.7 254
  193.0997 5.3 43
  194.0724 29.4 243
  195.08 28.6 236
  196.0507 2 16
  196.0877 3.5 28
  197.0609 3.3 27
  197.0953 47.6 394
  198.0669 11.4 94
  199.0749 28.3 234
  200.0811 5.8 48
  201.0696 8.4 69
  201.0882 3.5 28
  202.0771 6.1 50
  203.0852 4.9 40
  204.0956 1.4 11
  205.064 10.5 86
  206.0719 4.2 34
  206.096 1.6 13
  207.0438 1.8 14
  207.0797 17 140
  208.0512 2 16
  208.0878 11.4 94
  209.06 27.7 229
  209.0938 7.5 62
  210.0674 88.9 736
  211.0749 12 99
  212.0461 2.1 17
  212.0816 4.1 33
  213.0546 2.1 17
  213.091 11.6 96
  215.106 23.3 193
  218.0734 5.4 44
  219.0802 15.8 130
  220.0877 7.9 65
  220.1094 7.7 63
  221.0592 15.3 126
  221.0948 5.7 47
  222.0661 6.2 51
  222.0917 1.5 12
  222.1267 2.3 19
  223.0748 40.5 335
  224.0827 5.6 46
  224.1052 2.2 18
  225.0546 1.5 12
  225.0904 110.6 916
  226.063 3.1 25
  226.0941 2.5 20
  227.069 2.9 24
  228.0759 4 33
  234.0913 1.8 14
  235.0754 6.9 57
  236.0818 14.8 122
  237.0895 10.1 83
  238.0929 5.1 42
  238.1226 2.3 19
  239.068 1.3 10
  239.1007 5.7 47
  240.1387 2.4 19
  241.0854 16.2 134
  241.1254 1.3 10
  243.1014 7 57
  248.1065 7 57
  250.0946 1.5 12
  250.1216 9.3 77
  251.1045 11.1 91
  252.1009 8.6 71
  253.1196 2.7 22
  266.1168 26.1 216
  267.1244 7.4 61
  268.1329 3.5 28
  269.1148 2.6 21
  282.1469 7.3 60
  283.0949 1.5 12
  300.1572 2.7 22
  342.1692 19.9 164
//