ACCESSION: MSBNK-BAFG-CSL23111018444
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udi-9510000000-9a29175bdf4af518ecd4
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  35.9982 2.4 10
  37.0067 15.9 71
  38.0029 2.9 13
  38.0147 12.3 55
  39.0225 59.6 268
  41.038 5.2 23
  42.0332 16.3 73
  44.0489 4.1 18
  49.0069 10.8 48
  50.0146 90.4 407
  51.0225 221.6 999
  52.03 2.4 10
  56.0492 4.1 18
  59.9992 2.9 13
  61.0061 12 54
  62.0139 23.7 106
  63.0217 41.8 188
  65.0374 59.3 267
  73.0055 3.7 16
  74.0135 24.7 111
  75.0218 15.1 68
  76.0293 11.4 51
  77.0377 90.7 408
  78.0445 8.2 36
  85.0056 5 22
  86.0135 10.1 45
  87.0213 12.3 55
  89.0372 44.6 201
  91.0526 22 99
  98.0128 9.8 44
  99.0214 3.7 16
  101.0376 3.4 15
  102.0453 19.9 89
  110.0127 2.7 12
  111.0218 2.2 9
  113.0368 11.1 50
  115.0527 63.7 287
  122.013 2.9 13
  125.0367 3.1 13
  126.0452 20.6 92
  127.0521 12.9 58
  128.0596 17.3 77
  137.0371 4.3 19
  138.044 4.5 20
  139.0528 32.1 144
  149.0391 5.5 24
  150.0451 43.3 195
  151.0524 27.1 122
  152.0603 18.5 83
  161.0365 6.2 27
  162.0444 14.5 65
  163.0526 81.5 367
  164.0602 23.4 105
  165.0678 20.9 94
  174.0453 11.3 50
  175.053 8.6 38
  176.061 25.9 116
  186.0453 2.8 12
  187.053 22.7 102
  188.061 6.4 28
  189.0686 13.4 60
  198.0448 7.6 34
  199.0529 10.2 45
  200.0605 52.9 238
  201.068 9.6 43
  202.0775 7.9 35
  211.0493 7.1 32
  213.0685 19.6 88
  215.0808 2.7 12
//