ACCESSION: MSBNK-BAFG-CSL23111019350
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ufr-9800000000-656835c182dca900e71d
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  37.0072 2.4 62
  38.0151 2 51
  39.0229 9.7 251
  41.0377 0.4 10
  42.033 1.5 38
  44.0487 2.4 62
  49.0066 1 25
  50.0145 12.7 329
  51.0225 24.3 630
  52.0292 2 51
  59.9981 1.4 36
  61.0063 6.5 168
  62.0141 12.4 321
  63.0218 26.1 677
  64.0309 0.6 15
  65.0382 10.1 262
  73.0056 3.9 101
  74.0141 25.6 664
  75.0216 21.4 555
  76.0292 13.2 342
  77.0375 30.5 791
  78.0453 6.2 160
  83.9991 0.8 20
  85.0053 2.9 75
  86.0142 9.1 236
  87.0212 9.7 251
  88.0292 3.8 98
  89.0376 32.3 838
  91.0526 2.5 64
  97.0059 0.8 20
  98.0132 12.3 319
  99.0215 5.2 134
  100.0296 2.3 59
  101.0373 4.1 106
  102.045 19 493
  103.0528 0.7 18
  109.0072 0.9 23
  110.0148 3 77
  111.0221 1.3 33
  113.0385 12.4 321
  114.0456 2.1 54
  115.0531 38.5 999
  122.0136 1.5 38
  123.0228 0.8 20
  124.0276 0.7 18
  125.0373 3.9 101
  126.0446 27.1 703
  127.0529 8.2 212
  128.0608 6.2 160
  129.0413 1 25
  137.0378 2.1 54
  138.0443 1.9 49
  139.0524 19.4 503
  141.0722 0.4 10
  149.0377 3.1 80
  150.0448 29.9 775
  151.0529 24.9 646
  152.0605 18.2 472
  153.0691 0.5 12
  155.0548 1 25
  161.0362 2.5 64
  162.044 5.4 140
  163.0537 17.9 464
  164.0599 2.8 72
  165.0667 1.5 38
  174.0436 1.3 33
  175.0536 1 25
  176.0608 2.4 62
  177.0671 0.5 12
  179.0603 0.8 20
  185.0345 0.5 12
  186.0487 0.6 15
  187.0536 3.2 83
  188.0623 0.7 18
  189.0661 1.1 28
  190.0697 0.5 12
//