ACCESSION: MSBNK-BAFG-CSL23111018446
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00or-9630000000-5f4d4e5ea37155fd9dc9
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0226 18.9 15
  50.0149 21.4 17
  51.0227 139.4 115
  65.038 98.7 81
  77.0382 1210.5 999
  79.0531 29.4 24
  89.0375 12.8 10
  91.0536 479 395
  103.053 42.4 34
  105.0344 120.9 99
  115.0536 286.3 236
  116.0609 15 12
  117.0693 29 23
  127.053 48 39
  128.0612 128.9 106
  129.0697 24.8 20
  139.0536 12.5 10
  141.0687 22.3 18
  151.054 16.3 13
  152.0612 110.7 91
  153.0683 13.9 11
  164.061 24.4 20
  165.0695 408 336
  166.0765 21.4 17
  176.0623 16.9 13
  178.0771 79.1 65
  189.0693 61.7 50
  190.0767 12.7 10
  191.0839 23.9 19
  194.0722 25.8 21
  201.069 25.5 21
  202.0778 390 321
  203.0852 118.1 97
  204.0927 32.3 26
  215.0849 89.3 73
  216.0922 13.9 11
  217.1006 18.2 15
//