ACCESSION: MSBNK-BAFG-CSL2311108264
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; 35 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$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35
AC$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$SPLASH: splash10-066r-1590000000-ab5b883b3284b8625c84
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  50.0147 0.24 0
  51.0212 1.17 1
  53.0398 0.11 0
  55.053 0.51 0
  57.0327 389.51 389
  58.0356 0.19 0
  59.0502 0.17 0
  65.0373 0.47 0
  67.0552 0.12 0
  69.0352 2.13 2
  72.0832 0.21 0
  77.0389 129.53 129
  78.0445 0.11 0
  79.0533 1 1
  81.0699 0.16 0
  85.0617 0.24 0
  91.0534 286.23 286
  92.0562 0.34 0
  95.0501 2.22 2
  103.0567 0.65 0
  105.03 522.23 522
  106.0372 1.19 1
  107.0492 1.01 1
  115.0562 2.27 2
  117.0676 219.32 219
  118.0736 0.29 0
  119.0881 2.02 2
  127.0593 0.14 0
  128.0648 1.06 1
  129.07 62.13 62
  130.0792 0.25 0
  131.088 11.7 11
  133.0695 0.11 0
  135.0834 7.4 7
  141.0731 3.69 3
  142.0743 0.13 0
  143.088 13.54 13
  144.0602 0.4 0
  145.0674 24.7 24
  146.0645 0.17 0
  147.0833 7.91 7
  152.0632 10.29 10
  153.0701 2.71 2
  154.0803 5.21 5
  155.0844 2.07 2
  156.0918 0.28 0
  157.1025 0.75 0
  158.0739 5.02 5
  159.0815 34.13 34
  159.1147 207.65 207
  160.1208 0.27 0
  161.092 1.51 1
  165.0736 41.42 41
  166.079 3.68 3
  167.0875 172.4 172
  168.0844 0.36 0
  169.1038 22.64 22
  170.1067 0.14 0
  172.0918 0.42 0
  173.0986 0.33 0
  177.215 0.18 0
  178.0812 36.22 36
  178.2216 0.11 0
  179.0902 20.49 20
  180.092 1.16 1
  181.1017 0.75 0
  187.116 34.65 34
  190.16 0.22 0
  191.0884 69.5 69
  194.0754 50.9 50
  194.1749 0.92 0
  195.1182 669.53 669
  196.127 0.67 0
  202.0794 49.36 49
  203.0899 151.78 151
  204.0922 667.25 667
  205.1024 251.72 251
  207.1194 18.12 18
  217.1032 59.55 59
  218.1118 385.27 385
  219.1171 999 999
  223.1109 773.56 773
  224.1221 5.84 5
  232.1274 43.46 43
  236.1221 35.15 35
  247.152 92.11 92
  265.1619 424.84 424
//