ACCESSION: MSBNK-Waters-WA000666
RECORD_TITLE: Cocaethylene; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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$LINK: CAS 529-38-4
CH$LINK: INCHIKEY NMPOSNRHZIWLLL-XUWVNRHRSA-N
CH$LINK: COMPTOX DTXSID20873213

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 12.400 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 75 V

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

PK$SPLASH: splash10-0a4i-0900000000-85bb3ae8e292a59bca71
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  105 999 999
  106 51 51
  107 63 63
  108 423 423
  109 55 55
  111 74 74
  112 8 8
  114 8 8
  117 20 20
  118 86 86
  119 419 419
  120 35 35
  121 12 12
  122 321 321
  123 27 27
  124 16 16
  132 43 43
  135 47 47
  136 8 8
  137 20 20
  138 8 8
  140 129 129
  141 8 8
  150 223 223
  151 16 16
  165 8 8
  168 180 180
  169 16 16
  196 282 282
  197 27 27
//