MassBank Record: AU171206

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3,4-Methylenedioxy-N-methylamphetamine (MDMA); LC-ESI-QTOF; MS2; CE: RAMP 17.8-26.7 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 //