MassBank Record: WA000667



 Cocaethylene; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000667
RECORD_TITLE: Cocaethylene; 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: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Cocaethylene CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H23NO4 CH$EXACT_MASS: 317.16271 CH$SMILES: CCOC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1 CH$LINK: CAS 529-38-4
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 12.400 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0002-0900000000-4fe713641225f68b710f PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 105 278 278 106 12 12 107 16 16 108 270 270 109 16 16 111 27 27 119 172 172 120 12 12 122 133 133 123 12 12 132 16 16 135 8 8 137 16 16 139 8 8 140 24 24 150 262 262 151 16 16 165 16 16 168 133 133 169 12 12 196 999 999 197 102 102 198 8 8 272 12 12 318 24 24 //