ACCESSION: MSBNK-BAFG-CSL23111019346
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0v00-1900000000-49da3e94ef2884815aae
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  39.0225 4.4 22
  42.0337 2.9 14
  44.0487 7.2 36
  50.0142 2 10
  51.0218 9.1 45
  61.0053 2.1 10
  62.0142 3.6 18
  63.022 9.9 49
  65.0375 11.6 58
  74.0141 6.2 31
  75.0214 8.8 44
  76.0293 7 35
  77.0374 56.8 284
  78.0449 10.9 54
  87.0213 3.4 17
  88.03 4.1 20
  89.0373 31.7 158
  90.0455 3 15
  91.0526 12 60
  98.0141 2.1 10
  101.0375 11.5 57
  102.0451 32.7 163
  103.0525 8.4 42
  113.0374 11.9 59
  114.0449 15.7 78
  115.053 174.2 873
  116.0603 3.6 18
  118.0394 4 20
  125.0383 4.7 23
  126.0448 42.1 211
  127.0528 79.2 396
  128.0605 77.6 388
  129.0434 2.8 14
  129.0685 3.4 17
  131.0468 5.2 26
  139.053 67.4 337
  140.0607 6.1 30
  141.0689 22.7 113
  150.0447 28.5 142
  151.0526 77.1 386
  152.0609 199.3 999
  153.0684 22.3 111
  154.0689 2 10
  155.0516 24.7 123
  162.0431 2.1 10
  163.0538 33.7 168
  164.0605 25.3 126
  165.0685 51.5 258
  168.0553 4.4 22
  169.0665 3.1 15
  176.0601 13.3 66
  177.0682 4.4 22
  178.0754 7.3 36
  179.0602 3.4 17
  181.0646 5 25
  183.0418 2.9 14
  187.0527 2.7 13
  188.0601 2.7 13
  189.0691 16.9 84
  200.0614 2.1 10
//