ACCESSION: MSBNK-Eawag-EQ361301
RECORD_TITLE: 3,4-Methylenedioxy-N-methylamphetamine (MDMA); LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3613

CH$NAME: 3,4-Methylenedioxy-N-methylamphetamine (MDMA)
CH$NAME: N-Methyl-3,4-methylenedioxyamphetamine
CH$NAME: 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂
CH$EXACT_MASS: 193.11028
CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC
CH$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: CHEBI 1391
CH$LINK: KEGG C07577
CH$LINK: PUBCHEM CID:1615
CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1556
CH$LINK: COMPTOX DTXSID90860791

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 194.117
MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-0900000000-9f6740a4cf53bb143e38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -1.13
  105.0697 C8H9+ 1 105.0699 -1.21
  133.0647 C9H9O+ 1 133.0648 -0.99
  135.0439 C8H7O2+ 1 135.0441 -1.23
  137.0596 C8H9O2+ 1 137.0597 -0.77
  148.0515 C9H8O2+ 1 148.0519 -2.3
  163.0751 C10H11O2+ 1 163.0754 -1.45
  194.1174 C11H16NO2+ 1 194.1176 -0.8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.0651 32134254 55
  105.0697 5587846.5 9
  133.0647 16292416 28
  135.0439 19211744 33
  137.0596 1534727.1 2
  148.0515 627223.2 1
  163.0751 578368128 999
  194.1174 152113840 262
//