ACCESSION: MSBNK-BAFG-CSL23111019343
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 70 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$NAME: Codeine
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₈H₂₁NO₃
CH$EXACT_MASS: 299.1521
CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
CH$LINK: CAS 76-57-3
CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 5.043 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 300.1594
MS$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$SPLASH: splash10-0v00-0900000000-9007e830c11828c052c2
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  42.0329 2.5 13
  44.049 10.3 55
  55.0172 2.6 13
  58.0643 2.8 15
  65.0373 2.8 15
  77.0371 22.4 120
  78.0444 2.6 13
  79.0526 3 16
  89.0371 5.3 28
  90.0453 2.4 12
  91.0526 14.3 76
  94.0391 4.3 23
  101.0361 2 10
  102.0458 8.3 44
  103.0525 11.5 61
  105.0695 2 10
  114.0459 5.9 31
  115.0531 112.7 605
  116.0603 11.4 61
  117.0658 3.3 17
  118.0397 10.3 55
  121.0635 1.9 10
  122.034 2.8 15
  126.044 8.2 44
  127.0531 56.6 304
  128.0605 118.5 637
  129.0678 23.3 125
  131.0469 13.8 74
  132.0546 2.1 11
  139.0523 26.5 142
  140.0604 10.9 58
  141.0684 60.3 324
  142.041 2.2 11
  142.0761 5.5 29
  143.0478 7.7 41
  144.055 20 107
  145.0632 4.9 26
  146.0348 3.9 20
  150.0446 3.6 19
  151.0525 32.3 173
  152.0607 185.8 999
  153.0685 101.7 546
  154.0749 14.5 77
  155.0488 47 252
  155.0841 8.2 44
  156.0557 13.6 73
  157.0633 12.4 66
  158.0716 4.2 22
  159.0434 4.1 22
  161.0574 7.4 39
  163.0527 10.2 54
  164.0604 20.4 109
  165.0686 143.8 773
  166.0745 8.3 44
  167.0807 4.6 24
  168.0566 25.3 136
  169.0622 24.1 129
  170.0353 10.8 58
  170.0705 6.1 32
  171.044 6.6 35
  171.079 15.1 81
  172.0492 2.1 11
  172.0873 1.9 10
  176.0611 7.3 39
  177.0695 3.9 20
  178.0767 23.1 124
  179.0552 2.3 12
  179.0829 5.1 27
  180.0561 8.1 43
  181.0631 47.4 254
  182.0704 6.9 37
  183.0427 41.9 225
  183.0787 3.2 17
  184.0508 9.1 48
  185.0591 12.6 67
  189.0691 23 123
  190.0758 5.9 31
  191.0857 5.4 29
  192.0561 2 10
  193.0634 10.5 56
  194.0681 6.1 32
  195.08 3.3 17
  197.0586 16.1 86
  198.0659 8.1 43
  199.0733 4.2 22
  200.0618 2.4 12
  201.0707 2.9 15
  202.0779 3.6 19
  205.0632 6.4 34
  207.0763 4 21
  208.0496 2.7 14
  209.0606 7.7 41
  210.065 2.7 14
  211.0747 3.1 16
  219.0913 3 16
  220.1126 2 10
  221.061 3.8 20
  223.0721 3.6 19
//