MassBank Record: WA000669



 Cocaethylene; LC-ESI-Q; MS; POS; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000669
RECORD_TITLE: Cocaethylene; LC-ESI-Q; MS; POS; 30 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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014i-0109000000-920ad7f36e3c0b236d35 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 133 12 12 151 16 16 184 8 8 196 192 192 197 20 20 207 16 16 229 8 8 318 999 999 319 176 176 320 16 16 //