MassBank Record: WA000678



 Benzoylecgonine; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000678
RECORD_TITLE: Benzoylecgonine; 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: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Benzoylecgonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H19NO4 CH$EXACT_MASS: 289.13141 CH$SMILES: OC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1 CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 CH$LINK: CAS 519-09-5
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 11.200 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014i-0920000000-e558d3c03a4a3cf8b6eb PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 100 12 12 105 74 74 108 8 8 119 20 20 122 12 12 124 63 63 140 8 8 150 63 63 168 999 999 169 78 78 170 8 8 190 16 16 272 35 35 290 302 302 291 39 39 312 43 43 313 8 8 328 12 12 //