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MassBank Record: WA001052

MDMA (Ecstasy); LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001052
RECORD_TITLE: MDMA (Ecstasy); LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: MDMA (Ecstasy)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H15NO2
CH$EXACT_MASS: 193.11028
CH$SMILES: CNC(C)Cc(c1)cc(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
CH$LINK: CAS 42542-10-9
CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90860791

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 10.300 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 45 V

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

PK$SPLASH: splash10-06s9-0900000000-ed9ecdb7f10429eeb269
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  103 20 20
  105 948 948
  106 47 47
  107 8 8
  122 20 20
  123 12 12
  131 8 8
  133 815 815
  135 999 999
  136 71 71
  145 8 8
  151 20 20
  163 932 932
  164 59 59
  165 8 8
  174 12 12
  177 8 8
  189 8 8
  194 86 86
  195 8 8
//

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