MassBank Record: MSBNK-Waters-WA001059
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
//