ACCESSION: MSBNK-Waters-WA001061
RECORD_TITLE: Methadone; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-066r-0590000000-f086eb813f56e86d75a1
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  105 646 646
  106 31 31
  117 27 27
  119 8 8
  129 16 16
  131 12 12
  135 8 8
  143 8 8
  145 12 12
  147 8 8
  159 82 82
  160 8 8
  169 8 8
  187 47 47
  195 67 67
  205 16 16
  207 12 12
  219 98 98
  220 16 16
  223 180 180
  224 24 24
  247 78 78
  248 16 16
  265 999 999
  266 176 176
  267 16 16
  310 55 55
  311 12 12
//