ACCESSION: MSBNK-Waters-WA000672
RECORD_TITLE: Cocaine; 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: CC BY-NC

CH$NAME: Cocaine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.14706
CH$SMILES: COC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1
CH$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$LINK: CAS 50-36-2
CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N
CH$LINK: COMPTOX DTXSID2038443

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.100 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-053r-0900000000-c75d30abd11cb3b1f97f
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  105 411 411
  106 20 20
  107 12 12
  108 215 215
  109 24 24
  114 8 8
  118 24 24
  119 223 223
  120 12 12
  122 153 153
  123 12 12
  125 20 20
  132 20 20
  133 8 8
  135 8 8
  150 239 239
  151 39 39
  154 63 63
  182 999 999
  183 98 98
  184 8 8
  272 8 8
  304 20 20
//