ACCESSION: MSBNK-BAFG-CSL23111018452
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fvi-9720000000-a7ddd59a08411bfa8a2b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0227 38.5 47
  41.0382 9.5 11
  50.0152 45.7 56
  51.0228 267 332
  63.0222 20.5 25
  65.0382 144.9 180
  77.0383 801.3 999
  78.0454 9.7 12
  79.0537 12.2 15
  89.0378 39.8 49
  91.0539 269.9 336
  102.0455 26.5 33
  103.0536 20.2 25
  105.0392 27.7 34
  115.0538 263.3 328
  116.0614 9.7 12
  126.0454 22.3 27
  127.0538 39.3 48
  128.0618 103.3 128
  139.0542 43.9 54
  141.0692 10 12
  150.0453 12.6 15
  151.0541 41.6 51
  152.0619 99.5 124
  163.0541 48.6 60
  164.0617 81.7 101
  165.0698 349.1 435
  176.061 37.7 47
  177.0692 15.8 19
  178.0772 52.9 65
  189.0701 68.3 85
  200.0619 55.7 69
  201.0696 70.6 88
  202.0782 277 345
  203.0848 16.1 20
  213.0697 20.8 25
  215.0854 88.1 109
//