ACCESSION: MSBNK-BAFG-CSL23111018445
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udi-9400000000-65170339af469716167f
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  35.9992 2.9 14
  37.0068 17.7 87
  38.0022 3.8 18
  38.0142 14.7 73
  39.0225 61.2 304
  41.0376 5.1 25
  42.0331 16.7 83
  44.0485 5.3 26
  49.0065 12.9 64
  50.0147 106.6 529
  51.0226 201 999
  52.0305 3.9 19
  56.0482 4.3 21
  59.9983 4.4 21
  61.0059 13.8 68
  62.0141 26.3 130
  63.0223 51 253
  65.0377 47.7 237
  73.006 5 24
  74.0137 32.6 162
  75.0217 14.9 74
  76.0293 13.1 65
  77.0378 60.9 302
  78.0447 8.3 41
  85.0052 5.5 27
  86.0136 14.9 74
  87.0217 14 69
  89.0371 40.6 201
  91.0526 13.5 67
  98.0132 13.6 67
  99.0211 5.3 26
  101.037 2.5 12
  102.0456 19.5 96
  110.0139 4.9 24
  111.0219 3.2 15
  113.0377 13.3 66
  115.0529 44 218
  122.0141 3.4 16
  125.0376 4.1 20
  126.0458 18.9 93
  127.0522 8.6 42
  128.0607 9 44
  137.0363 6.2 30
  138.0442 4.3 21
  139.0526 25.4 126
  149.0379 7.2 35
  150.0446 38.6 191
  151.0522 23.9 118
  152.0607 12.6 62
  161.037 7.7 38
  162.0454 15.7 78
  163.0523 72 357
  164.0593 12.8 63
  165.0677 8.2 40
  174.0437 12.5 62
  175.0534 5.3 26
  176.0598 15 74
  186.0434 4.1 20
  187.0523 18.4 91
  188.0602 4.8 23
  189.0669 6.2 30
  198.0454 8.1 40
  199.0519 11.6 57
  200.0613 37.2 184
  201.0669 5.8 28
  202.0781 2.4 11
  211.0527 4.3 21
  213.0678 13 64
//