ACCESSION: MSBNK-BAFG-CSL23111018442
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; 60 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$NAME: Methadone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₇NO
CH$EXACT_MASS: 309.2093
CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
CH$LINK: CAS 76-99-3
CH$LINK: INCHIKEY USSIQXCVUWKGNF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8.79 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 310.2166
MS$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$SPLASH: splash10-0kxu-7930000000-d492e4fcfdbc115e0f6c
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  51.0224 41.1 30
  57.0332 57.7 43
  65.038 39.4 29
  77.0382 1336 999
  79.0535 37.9 28
  91.0535 674.6 504
  103.0532 55 41
  105.0337 928.4 694
  115.0535 245 183
  116.0614 16 11
  117.0691 186.6 139
  127.053 49 36
  128.0612 117.2 87
  129.069 80.9 60
  131.0843 17.6 13
  141.0688 47.4 35
  145.0635 17.7 13
  152.0617 75 56
  153.0679 13.4 10
  165.069 189 141
  166.0769 45.5 34
  167.0846 95.6 71
  178.0769 84.7 63
  179.0843 23.2 17
  189.0696 34.4 25
  190.0776 28.5 21
  191.0848 52.3 39
  194.0724 124.8 93
  202.0772 189.3 141
  203.085 279.3 208
  204.0929 285.4 213
  215.0849 32.7 24
  216.0934 15.6 11
  217.1007 147.3 110
  218.1087 37.1 27
//