MassBank Record: JP003162



 COCAINE; CI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP003162
RECORD_TITLE: COCAINE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YOSHIZUMI H, FAC. OF PHARMACY, MEIJO UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: COCAINE CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H21NO4 CH$EXACT_MASS: 303.14706 CH$SMILES: COC(=O)C([H])(C([H])(OC(=O)c(c3)cccc3)1)C([H])(C2)N(C)C([H])(C2)C1 CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
AC$INSTRUMENT: Unknown AC$INSTRUMENT_TYPE: CI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-0udi-0109000000-319d789d066a157a0966 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 182 24 240 183 3 30 204 3 30 303 7 70 304 99.99 999 305 19 190 306 3 30 //