ACCESSION: MSBNK-BAFG-CSL23111018437
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0gdi-9720000000-df72d8d724e7c0f43b43
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  37.0068 9.9 22
  38.0151 6.3 14
  39.0228 47.1 106
  41.0383 10.5 23
  42.0335 5.8 13
  43.0175 5.4 12
  49.0066 5.2 11
  50.0149 59.3 133
  51.0227 282.7 638
  61.0066 6 13
  62.0141 9.6 21
  63.022 25.3 57
  65.0382 127.7 288
  72.0802 4.7 10
  74.0144 11.1 25
  75.0225 7.7 17
  76.0296 6.3 14
  77.0383 442.5 999
  78.0462 12.3 27
  79.0535 5.8 13
  87.0222 4.6 10
  89.0379 48.3 109
  91.0537 153.2 345
  102.0453 29.4 66
  103.0532 9.9 22
  105.0419 10.1 22
  113.0376 6.7 15
  115.0537 193.1 435
  126.0454 23.5 53
  127.0531 30.2 68
  128.0615 66.3 149
  139.0535 51.9 117
  141.0685 5.1 11
  150.0457 21.4 48
  151.0539 46.3 104
  152.0615 74.9 169
  162.0452 6 13
  163.054 77.8 175
  164.0616 86.3 194
  165.0694 192.6 434
  174.0444 4.6 10
  175.0541 8.3 18
  176.0619 43.1 97
  177.0672 10.5 23
  178.0767 27.4 61
  187.0547 12.3 27
  188.0616 9 20
  189.069 52.9 119
  199.054 5.6 12
  200.0613 77 173
  201.0697 63.6 143
  202.0774 134.7 304
  213.0694 27.4 61
  214.0765 4.8 10
  215.0858 51.8 116
//