ACCESSION: MSBNK-Waters-WA001059
RECORD_TITLE: Methadone; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0a4i-0910000000-a49378f4aa9a703aeb47
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  103 20 20
  105 999 999
  106 47 47
  107 12 12
  115 90 90
  117 270 270
  118 102 102
  128 24 24
  129 78 78
  130 12 12
  131 27 27
  141 12 12
  143 12 12
  145 31 31
  152 16 16
  154 8 8
  155 8 8
  159 12 12
  165 24 24
  166 16 16
  167 94 94
  168 12 12
  178 20 20
  179 16 16
  181 8 8
  191 20 20
  192 8 8
  194 55 55
  195 39 39
  202 8 8
  203 31 31
  204 71 71
  205 27 27
  206 8 8
  217 24 24
  218 27 27
  219 31 31
  221 12 12
  223 8 8
  236 8 8
//