ACCESSION: MSBNK-Eawag-EQ361306
RECORD_TITLE: 3,4-Methylenedioxy-N-methylamphetamine (MDMA); LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0a6r-4900000000-9902e8afbb6b491db024
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.23
51.0227 C4H3+ 1 51.0229 -3.85
53.0385 C4H5+ 1 53.0386 -0.69
55.0178 C3H3O+ 1 55.0178 -0.75
56.0494 C3H6N+ 1 56.0495 -1.53
58.0651 C3H8N+ 1 58.0651 -0.79
65.0385 C5H5+ 1 65.0386 -1.33
67.0541 C5H7+ 1 67.0542 -1.29
77.0384 C6H5+ 1 77.0386 -1.77
79.0541 C6H7+ 1 79.0542 -1.48
81.0334 C5H5O+ 1 81.0335 -1.13
89.0385 C7H5+ 1 89.0386 -0.86
91.0542 C7H7+ 1 91.0542 -0.51
93.0334 C6H5O+ 1 93.0335 -0.55
94.0412 C6H6O+ 1 94.0413 -1.77
95.0491 C6H7O+ 1 95.0491 -0.85
103.0541 C8H7+ 1 103.0542 -0.84
104.0619 C8H8+ 1 104.0621 -1.27
105.0447 C6H5N2+ 1 105.0447 -0.61
105.0698 C8H9+ 1 105.0699 -1.02
107.049 C7H7O+ 1 107.0491 -1.51
111.044 C6H7O2+ 1 111.0441 -0.77
115.0542 C9H7+ 1 115.0542 -0.58
121.0283 C7H5O2+ 1 121.0284 -1.04
122.0361 C7H6O2+ 1 122.0362 -0.91
131.0491 C9H7O+ 1 131.0491 -0.31
133.0647 C9H9O+ 1 133.0648 -0.76
135.0439 C8H7O2+ 1 135.0441 -1.23
147.0439 C9H7O2+ 1 147.0441 -0.92
148.0517 C9H8O2+ 1 148.0519 -1.15
163.0752 C10H11O2+ 1 163.0754 -0.77
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.015 1143041.6 5
51.0227 1662598.1 7
53.0385 8935745 42
55.0178 13088430 62
56.0494 431767.9 2
58.0651 24090942 115
65.0385 8793461 42
67.0541 428670.2 2
77.0384 27112342 129
79.0541 123991544 592
81.0334 1263501.5 6
89.0385 217235 1
91.0542 3196642 15
93.0334 6092153 29
94.0412 235307.4 1
95.0491 32778976 156
103.0541 73141192 349
104.0619 428548.7 2
105.0447 19241896 91
105.0698 209029216 999
107.049 1082263 5
111.044 1763037.9 8
115.0542 3777053.5 18
121.0283 4239866 20
122.0361 4790740.5 22
131.0491 738410.1 3
133.0647 33178488 158
135.0439 116034920 554
147.0439 2581628.8 12
148.0517 2512006.2 12
163.0752 1335443.9 6
//
