ACCESSION: MSBNK-Eawag-EQ361303
RECORD_TITLE: 3,4-Methylenedioxy-N-methylamphetamine (MDMA); LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03di-0900000000-d6f476419cc850f4c75b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.09
  55.0177 C3H3O+ 1 55.0178 -1.84
  58.0651 C3H8N+ 1 58.0651 -0.96
  65.0384 C5H5+ 1 65.0386 -2.72
  79.0541 C6H7+ 1 79.0542 -1.85
  91.0541 C7H7+ 1 91.0542 -0.95
  103.0541 C8H7+ 1 103.0542 -1.42
  105.0698 C8H9+ 1 105.0699 -0.92
  107.049 C7H7O+ 1 107.0491 -1.41
  115.0541 C9H7+ 1 115.0542 -1.01
  121.0281 C7H5O2+ 1 121.0284 -2.61
  122.0361 C7H6O2+ 1 122.0362 -1.4
  133.0647 C9H9O+ 1 133.0648 -0.91
  135.0439 C8H7O2+ 1 135.0441 -1.45
  137.0595 C8H9O2+ 1 137.0597 -1.43
  145.0648 C10H9O+ 1 145.0648 -0.28
  148.0515 C9H8O2+ 1 148.0519 -2.3
  151.0753 C9H11O2+ 1 151.0754 -0.5
  163.0752 C10H11O2+ 1 163.0754 -1.26
  194.1174 C11H16NO2+ 1 194.1176 -0.95
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0228 583173.6 1
  55.0177 1356089.1 3
  58.0651 32677052 93
  65.0384 401833.3 1
  79.0541 1949400.1 5
  91.0541 540936.8 1
  103.0541 1278930 3
  105.0698 115752704 329
  107.049 600116.4 1
  115.0541 497154.2 1
  121.0281 1243215.2 3
  122.0361 2028892.2 5
  133.0647 172193520 490
  135.0439 162860624 463
  137.0595 528504.9 1
  145.0648 419172 1
  148.0515 399446 1
  151.0753 4408595.5 12
  163.0752 350810592 999
  194.1174 4295806 12
//