MassBank Record: WA001059



 Methadone; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 76-99-3
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.250 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //