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MassBank Record: WA001063

Methadone; LC-ESI-Q; MS; POS; 15 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001063
RECORD_TITLE: Methadone; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Methadone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H27NO
CH$EXACT_MASS: 309.20926
CH$SMILES: CN(C)C(C)CC(C(=O)CC)(c(c2)cccc2)c(c1)cccc1
CH$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
CH$LINK: COMPTOX DTXSID7023273

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.250 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03di-0009000000-2a1e7a74f305b50f2d31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  104 8 8
  120 16 16
  192 8 8
  265 8 8
  268 8 8
  270 24 24
  284 12 12
  286 16 16
  310 999 999
  311 200 200
  312 20 20
//

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