ACCESSION: MSBNK-Eawag-EQ361304
RECORD_TITLE: 3,4-Methylenedioxy-N-methylamphetamine (MDMA); LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a5i-0900000000-856b4946fd17f215f5d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.09
  53.0386 C4H5+ 1 53.0386 -0.5
  55.0178 C3H3O+ 1 55.0178 -0.75
  58.0651 C3H8N+ 1 58.0651 -0.79
  65.0385 C5H5+ 1 65.0386 -1.64
  77.0383 C6H5+ 1 77.0386 -4.11
  79.0541 C6H7+ 1 79.0542 -1.48
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0334 C6H5O+ 1 93.0335 -0.55
  95.0491 C6H7O+ 1 95.0491 -0.54
  103.0542 C8H7+ 1 103.0542 -0.74
  105.0698 C8H9+ 1 105.0699 -0.92
  107.0489 C7H7O+ 1 107.0491 -2.16
  111.044 C6H7O2+ 1 111.0441 -0.5
  115.0542 C9H7+ 1 115.0542 -0.32
  121.0282 C7H5O2+ 1 121.0284 -1.37
  122.0362 C7H6O2+ 1 122.0362 -0.66
  131.0489 C9H7O+ 1 131.0491 -1.61
  133.0647 C9H9O+ 1 133.0648 -0.76
  135.0439 C8H7O2+ 1 135.0441 -1.45
  145.0646 C10H9O+ 1 145.0648 -1.04
  148.0517 C9H8O2+ 1 148.0519 -1.29
  151.0752 C9H11O2+ 1 151.0754 -0.9
  163.0752 C10H11O2+ 1 163.0754 -0.9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.0228 870199.6 3
  53.0386 642082.4 2
  55.0178 5836815 22
  58.0651 31063044 121
  65.0385 600421.3 2
  77.0383 2515530 9
  79.0541 18188862 71
  91.0541 1467988.8 5
  93.0334 1638370.6 6
  95.0491 1493723.5 5
  103.0542 11442474 44
  105.0698 255469296 999
  107.0489 1009226.7 3
  111.044 509292.6 1
  115.0542 2327670 9
  121.0282 1661325.1 6
  122.0362 5335607 20
  131.0489 430113 1
  133.0647 194517856 760
  135.0439 205086384 801
  145.0646 624902.9 2
  148.0517 1222411.8 4
  151.0752 3697523.5 14
  163.0752 89401528 349
//