ACCESSION: MSBNK-BAFG-CSL23111019348
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-4900000000-ffa1cd98dccb153eba02
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  37.0062 1.1 12
  38.0139 0.9 10
  39.0217 7 82
  42.0328 1.7 20
  44.0495 4.1 48
  50.0139 5.2 61
  51.0221 17.2 202
  52.0293 1.8 21
  59.9987 1.1 12
  61.0062 3.6 42
  62.0136 6.7 78
  63.0218 17.3 203
  65.0375 11.3 132
  73.0056 1.4 16
  74.0141 16.6 195
  75.0216 16.3 191
  76.0294 12.6 148
  77.0371 47 553
  78.0445 10.3 121
  85.0053 0.9 10
  86.0131 5.1 60
  87.0216 7.6 89
  88.0293 5.4 63
  89.0373 42.2 496
  90.0461 1 11
  91.0532 6.7 78
  98.0141 6.3 74
  99.0208 3.8 44
  100.0301 2.4 28
  101.0373 7.9 92
  102.045 30.7 361
  103.0534 3 35
  110.0123 1.4 16
  111.0201 1 11
  113.0365 15.1 177
  114.0449 6.2 72
  115.0528 84.9 999
  125.0372 5.3 62
  126.0447 36.3 427
  127.0523 29 341
  128.0607 24.5 288
  129.0423 2.8 32
  131.0468 0.9 10
  137.0363 2.1 24
  138.0448 2.2 25
  139.0531 45.1 530
  140.0608 1.7 20
  141.0673 3.3 38
  149.0358 2.9 34
  150.045 36.5 429
  151.0528 47.8 562
  152.0606 70.2 826
  153.0691 2.7 31
  155.0557 3.7 43
  161.0376 1.8 21
  162.0429 5.1 60
  163.0519 32.8 385
  164.0601 9.5 111
  165.0687 10.7 125
  174.0448 1.5 17
  175.0516 0.9 10
  176.0603 6.8 80
  177.0663 1.5 17
  178.0772 1.3 15
  179.0592 2.1 24
  181.0617 0.9 10
  187.0519 3.7 43
  188.0599 2.3 27
  189.0692 3.7 43
  200.0587 1.5 17
  202.0761 0.9 10
//