ACCESSION: MSBNK-BAFG-CSL23111018439
RECORD_TITLE: Methadone; 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$NAME: Methadone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0v00-9720000000-d150b42f1244f40d4d6e
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  37.007 11.4 40
  38.0145 8.9 31
  39.0228 53.9 193
  41.0385 7.5 26
  42.0339 10.2 36
  43.0171 3.5 12
  44.0491 4.6 16
  49.0065 7.5 26
  50.0149 70.3 251
  51.0228 278.7 999
  61.0064 7.6 27
  62.0143 14 50
  63.0223 34.3 122
  65.0382 105.6 378
  72.0793 3.1 11
  74.014 15.4 55
  75.0218 11.9 42
  76.0297 10.3 36
  77.0382 252.8 906
  78.0453 10.5 37
  79.0533 3.5 12
  86.0132 4.2 15
  87.0223 9.1 32
  89.0378 49.9 178
  91.0534 81.3 291
  98.0142 5 17
  102.0454 29.3 105
  103.0533 4.7 16
  105.0441 6.2 22
  113.0383 10.4 37
  115.0535 140.8 504
  125.0371 3 10
  126.0454 24.3 87
  127.0526 21.6 77
  128.0613 43.5 155
  137.0386 3.4 12
  138.0442 3.2 11
  139.053 58.2 208
  149.0384 4.1 14
  150.0456 32.1 115
  151.053 40 143
  152.0612 56.1 201
  162.0442 8.7 31
  163.0534 96.1 344
  164.0607 69.7 249
  165.0692 101.4 363
  174.0458 6.2 22
  175.053 8.9 31
  176.0613 40.3 144
  177.0685 6.9 24
  178.0764 16.3 58
  187.0523 18.9 67
  188.0597 9.7 34
  189.0688 38.4 137
  198.047 3.2 11
  199.0555 8.8 31
  200.0619 87.8 314
  201.0693 43.5 155
  202.0774 55.6 199
  213.07 30.5 109
  214.0765 3.6 12
  215.0844 22.1 79
//