ACCESSION: MSBNK-Waters-WA000665
RECORD_TITLE: Cocaethylene; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-0a4i-0900000000-74e347c322e10c36a20d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  103 12 12
  105 999 999
  106 106 106
  107 137 137
  108 274 274
  109 47 47
  111 63 63
  112 12 12
  117 35 35
  118 423 423
  119 262 262
  120 47 47
  121 12 12
  122 239 239
  123 16 16
  124 12 12
  132 35 35
  134 12 12
  135 63 63
  136 8 8
  138 20 20
  140 125 125
  150 67 67
  167 12 12
  168 67 67
  196 27 27
  318 8 8
//