ACCESSION: MSBNK-Athens_Univ-AU171206
RECORD_TITLE: 3,4-Methylenedioxy-N-methylamphetamine (MDMA); LC-ESI-QTOF; MS2; CE: RAMP 17.8-26.7 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1712

CH$NAME: 3,4-Methylenedioxy-N-methylamphetamine (MDMA)
CH$NAME: MDMA
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: 193.1102787
CH$SMILES: CC(Cc1ccc2c(c1)OCO2)NC
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 17.8-26.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.346 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1284
MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0bti-0900000000-1a28636828a7b4fba7a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0171 C3H3O+ 1 55.0178 -13.95
  58.0643 C3H8N+ 1 58.0651 -13.69
  59.0677 C2[13]CH8N+ 1 59.069 -22.77
  77.0378 C6H5+ 1 77.0386 -10.08
  79.0536 C6H7+ 1 79.0542 -8.53
  80.0567 C5[13]CH7+ 1 80.0581 -17.86
  91.0542 C7H7+ 1 91.0542 -0.49
  95.0486 C6H7O+ 1 95.0491 -5.78
  103.0547 C8H7+ 1 103.0542 5.07
  105.071 C8H9+ 1 105.0699 10.83
  106.0741 C7[13]CH9+ 1 106.0738 2.94
  115.0545 C9H7+ 1 115.0542 2.28
  121.0283 C7H5O2+ 1 121.0284 -0.69
  122.0358 C7H6O2+ 1 122.0362 -3.12
  133.0648 C9H9O+ 1 133.0648 -0.15
  134.0677 C8[13]CH9O+ 1 134.0687 -7.13
  135.044 C8H7O2+ 1 135.0441 -0.64
  136.0469 C7[13]CH7O2+ 1 136.048 -7.78
  148.0512 C9H8O2+ 1 148.0519 -4.31
  151.075 C9H11O2+ 1 151.0754 -2.45
  163.0752 C10H11O2+ 1 163.0754 -0.98
  164.0779 C9[13]CH11O2+ 1 164.0793 -7.98
  165.0807 C8[13]C2H11O2+ 1 165.0826 -11.39
  194.1174 C11H16NO2+ 1 194.1176 -0.81
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0171 11556 25
  58.0643 89332 193
  59.0677 2780 6
  77.0378 3344 7
  79.0536 46652 101
  80.0567 2620 5
  91.0542 3708 8
  95.0486 5880 12
  103.0547 15672 33
  105.071 461240 999
  106.0741 20648 44
  115.0545 3376 7
  121.0283 4656 10
  122.0358 8468 18
  133.0648 267516 579
  134.0677 20008 43
  135.044 339572 735
  136.0469 22096 47
  148.0512 3332 7
  151.075 13824 29
  163.0752 441732 956
  164.0779 45940 99
  165.0807 3276 7
  194.1174 18828 40
//