ACCESSION: MSBNK-BAFG-CSL23111018451
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0uxr-9610000000-f0e30f42d365b3c792e7
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  37.0072 14.4 53
  38.0031 3.2 11
  38.0152 12.5 46
  39.0226 59.1 219
  41.0383 6.8 25
  42.0332 12.9 47
  43.0171 3.2 11
  44.049 3.9 14
  49.0068 8.7 32
  50.0147 89.8 333
  51.0227 268.6 999
  56.0488 3.4 12
  59.9984 3 11
  61.0064 8.7 32
  62.0142 17.9 66
  63.0221 40.4 150
  65.0379 85.2 316
  72.0797 2.9 10
  73.0063 3.1 11
  74.0138 21 78
  75.0216 11.6 43
  76.0293 9.5 35
  77.0378 148.9 553
  78.0456 10.4 38
  85.0062 3.3 12
  86.0139 8.5 31
  87.0218 9.5 35
  89.0375 47.8 177
  91.053 46.6 173
  98.0137 9.1 33
  99.0222 3.2 11
  101.0373 3.1 11
  102.0456 27.1 100
  105.0429 2.8 10
  113.0375 10.5 39
  115.0532 106.1 394
  126.045 22 81
  127.0539 18.3 68
  128.0611 31 115
  137.0377 4.9 18
  138.045 4.5 16
  139.0535 51.3 190
  149.036 5.8 21
  150.0453 41.1 152
  151.0526 39.9 148
  152.061 36.6 136
  161.0384 4 14
  162.044 11 40
  163.053 97.4 362
  164.0609 44.5 165
  165.0687 52.3 194
  174.0442 12.2 45
  175.0531 10.2 37
  176.0603 33.7 125
  177.0673 2.9 10
  178.0778 6.5 24
  187.0534 18.8 69
  188.0624 10 37
  189.0678 24.5 91
  198.0448 6 22
  199.0535 10.2 37
  200.0603 70.9 263
  201.0696 23.3 86
  202.0758 23.9 88
  211.0519 2.8 10
  213.0697 27.4 101
  215.0854 9.8 36
//