MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003162

COCAINE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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

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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
CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N
CH$LINK: COMPTOX DTXSID2038443

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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

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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
//