MassBank Record: MSBNK-Waters-WA001060
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
//