ACCESSION: MSBNK-BAFG-CSL23111018438
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fvi-9720000000-d9a4afade840abfe9ab8
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0227 26.5 23
  50.0147 29 25
  51.0229 203.9 178
  63.0224 12.4 10
  65.0382 137.8 120
  77.0383 1139.7 999
  79.054 22.5 19
  89.0378 22.6 19
  91.054 410.5 359
  102.0459 19.1 16
  103.0534 43.2 37
  105.0356 59 51
  115.054 293.9 257
  116.0614 12.3 10
  126.0458 13.5 11
  127.0541 45.8 40
  128.0617 131.7 115
  129.0692 15.7 13
  139.0536 23.2 20
  141.0689 19.5 17
  151.0533 22.9 20
  152.0618 123.6 108
  153.0697 11.4 9
  163.0534 19.8 17
  164.0619 54.8 48
  165.0699 450.6 394
  176.0617 25.7 22
  177.0687 16.2 14
  178.0776 76.4 66
  189.0693 69.3 60
  191.0853 16.5 14
  200.0622 23.8 20
  201.0688 49.3 43
  202.0781 409.2 358
  203.0851 63.2 55
  215.0848 106.1 93
//