ACCESSION: MSBNK-BAFG-CSL23111019347
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0v00-2900000000-2cd3b0712626189fe0e3
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  39.0216 4.1 31
  42.0323 2.3 17
  44.0481 6.1 46
  50.014 3.8 28
  51.0224 15.6 118
  61.0052 3.2 24
  62.0143 7 52
  63.0219 13.2 99
  65.0372 11.3 85
  74.0131 11.1 84
  75.0214 13.3 100
  76.0293 9.8 74
  77.0372 55.7 421
  78.0453 12 90
  86.0136 3.7 28
  87.0211 4.8 36
  88.0292 5.2 39
  89.0374 39.1 295
  90.0459 2 15
  91.0527 9.2 69
  98.0134 3.9 29
  99.0216 2.9 21
  100.03 1.6 12
  101.0366 14.1 106
  102.0451 34.5 261
  103.0521 4.4 33
  113.0368 14.2 107
  114.0449 10.7 80
  115.0529 132 999
  116.0605 1.7 12
  118.0405 1.4 10
  125.0361 5.3 40
  126.0448 44.2 334
  127.0527 52.4 396
  128.0606 43.9 332
  129.0429 2.9 21
  131.0467 2 15
  138.0454 2.5 18
  139.0531 56.5 427
  140.0622 2.6 19
  141.0681 8.7 65
  149.0362 2 15
  150.0449 40.7 308
  151.0525 62.8 475
  152.0607 118.7 898
  153.0681 8.4 63
  154.0672 1.5 11
  155.0517 10.4 78
  162.0485 5.7 43
  163.0525 36.7 277
  164.0602 16.9 127
  165.069 25.8 195
  168.0549 1.7 12
  175.0522 1.5 11
  176.0617 10.4 78
  177.0695 2.2 16
  178.0761 2.5 18
  179.059 2.5 18
  181.0643 1.8 13
  187.0513 5.6 42
  188.0621 3.1 23
  189.0673 10.9 82
  200.0624 1.5 11
//