MassBank Record: MSBNK-Waters-WA001061
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
//