ACCESSION: MSBNK-BAFG-CSL23111019349
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0v09-6900000000-eacde46be54f51c810b0
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  37.0067 2.6 46
  38.0144 1.6 28
  39.0222 9.9 178
  41.0376 0.9 16
  42.0328 1.4 25
  44.0482 3.3 59
  49.0066 0.8 14
  50.0144 7.8 140
  51.0223 20.7 372
  52.0294 1.3 23
  59.9981 1.4 25
  61.0065 5.7 102
  62.0137 10.3 185
  63.0219 23.1 415
  64.0296 0.7 12
  65.0373 12.1 217
  73.006 1.8 32
  74.0135 21 378
  75.0216 20.3 365
  76.0297 15.3 275
  77.0375 39.2 705
  78.0456 9.8 176
  85.0062 2.2 39
  86.0136 7.1 127
  87.0211 9.4 169
  88.0289 5.4 97
  89.0376 37.3 671
  90.0448 0.6 10
  91.0534 2.9 52
  97.0059 0.6 10
  98.0132 7.3 131
  99.021 4.5 81
  100.0286 2 36
  101.0366 6.5 117
  102.0451 22.1 397
  103.0534 1.4 25
  109.0053 0.7 12
  110.0126 1.2 21
  111.0212 1.9 34
  113.0373 12.2 219
  114.0448 3.7 66
  115.0529 55.5 999
  122.0148 1.2 21
  123.0227 0.8 14
  124.0277 0.6 10
  125.038 5.3 95
  126.0439 31.8 572
  127.0527 16.2 291
  128.06 13.1 235
  129.0438 1.6 28
  137.0379 2 36
  138.0449 2.4 43
  139.052 27.4 493
  140.0603 0.9 16
  141.0706 1.2 21
  149.0374 3.1 55
  150.0449 35.9 646
  151.0526 33.3 599
  152.0605 39.5 711
  153.0676 1 18
  155.0582 2.3 41
  161.04 2.1 37
  162.0457 6.5 117
  163.053 22.5 405
  164.0611 5.8 104
  165.0698 4.5 81
  174.0438 0.9 16
  175.053 1.3 23
  176.0603 6.4 115
  177.0696 0.6 10
  179.0592 1.3 23
  187.0529 5.1 91
  188.0603 1.5 27
  189.0684 2.5 45
  200.0603 0.8 14
//