ACCESSION: MSBNK-Waters-WA001060
RECORD_TITLE: Methadone; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-0a4i-0920000000-fcf4756a9ed189c93fb4
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  105 999 999
  106 47 47
  115 8 8
  117 161 161
  118 20 20
  129 47 47
  131 20 20
  135 8 8
  143 12 12
  145 24 24
  147 8 8
  159 47 47
  167 31 31
  169 8 8
  179 8 8
  187 12 12
  191 8 8
  194 8 8
  195 102 102
  196 12 12
  204 27 27
  205 31 31
  206 8 8
  207 12 12
  218 24 24
  219 114 114
  220 16 16
  223 90 90
  224 20 20
  232 8 8
  236 12 12
  247 20 20
  265 74 74
  266 12 12
//