ACCESSION: MSBNK-BAFG-CSL23111019351
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0fb9-9500000000-fa39bebc817fe288958c
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  37.0068 3 111
  38.0147 2.4 88
  39.0222 11.3 418
  41.0377 0.6 22
  42.0327 1.1 40
  44.0493 1.1 40
  49.0065 1.7 62
  50.0141 13 481
  51.0221 19.1 706
  52.0298 1.7 62
  59.9979 1.7 62
  61.006 7.6 281
  62.0141 12.5 462
  63.0217 23.4 865
  65.0376 9.1 336
  73.006 4.1 151
  74.0137 27 999
  75.022 17.8 658
  76.0294 10.1 373
  77.0373 22.6 836
  78.0449 5.9 218
  83.9976 1.2 44
  85.0058 4.8 177
  86.0141 10.2 377
  87.022 10.9 403
  88.0286 3.3 122
  89.0377 24.5 906
  91.0528 1.2 44
  97.0041 1.1 40
  98.0141 13.3 492
  99.0216 5.9 218
  100.0285 2 74
  101.0367 1.8 66
  102.0451 12.8 473
  103.0534 0.4 14
  109.0052 1 37
  110.0132 2.9 107
  111.0227 2 74
  113.0367 8.4 310
  114.0446 1.4 51
  115.0529 20.3 751
  122.0127 1.6 59
  123.023 0.9 33
  124.0269 0.7 25
  125.037 2.7 99
  126.0442 16 592
  127.0523 4.6 170
  128.0599 3.8 140
  129.0439 0.6 22
  137.0363 2 74
  138.0443 1.4 51
  139.053 10.8 399
  140.0556 0.6 22
  149.0364 2.6 96
  150.0452 21.8 806
  151.0527 13.2 488
  152.061 8 296
  161.0374 1.9 70
  162.0428 3.3 122
  163.0535 9.1 336
  164.0588 1.5 55
  165.071 0.9 33
  174.0418 0.6 22
  175.0505 0.6 22
  176.06 1.8 66
  186.046 0.7 25
  187.0519 2.5 92
  189.0736 0.4 14
//