ACCESSION: MSBNK-Eawag-EQ361309
RECORD_TITLE: 3,4-Methylenedioxy-N-methylamphetamine (MDMA); LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0ufr-9100000000-2c72b7f5adc413801f6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 -0.12
53.9974 C2NO+ 1 53.9974 -0.19
55.0178 C3H3O+ 1 55.0178 -0.57
56.0494 C3H6N+ 1 56.0495 -0.64
58.0651 C3H8N+ 1 58.0651 -0.44
63.0229 C5H3+ 1 63.0229 -0.58
64.0307 C5H4+ 1 64.0308 -1.12
65.0385 C5H5+ 1 65.0386 -0.72
66.01 C4H2O+ 1 66.01 0.06
66.0463 C5H6+ 1 66.0464 -1.39
67.0542 C5H7+ 1 67.0542 -0.7
67.9892 C3O2+ 1 67.9893 -0.45
68.9971 C3HO2+ 1 68.9971 -0.23
75.0228 C6H3+ 1 75.0229 -1.55
77.0385 C6H5+ 1 77.0386 -1.38
78.0463 C6H6+ 1 78.0464 -0.92
79.0542 C6H7+ 1 79.0542 -0.97
81.0334 C5H5O+ 1 81.0335 -0.63
89.0385 C7H5+ 1 89.0386 -0.75
90.0464 C7H6+ 1 90.0464 0.2
91.0542 C7H7+ 1 91.0542 -0.4
92.0257 C6H4O+ 1 92.0257 0.15
94.0413 C6H6O+ 1 94.0413 0.15
95.0491 C6H7O+ 1 95.0491 -0.54
102.0464 C8H6+ 1 102.0464 0.08
103.0542 C8H7+ 1 103.0542 -0.74
104.0621 C8H8+ 1 104.0621 0.56
105.0447 C6H5N2+ 1 105.0447 -0.33
109.0648 C7H9O+ 1 109.0648 0.35
115.0541 C9H7+ 1 115.0542 -0.75
118.0413 C8H6O+ 1 118.0413 -0.56
121.0284 C7H5O2+ 1 121.0284 -0.13
135.044 C8H7O2+ 1 135.0441 -0.56
147.0441 C9H7O2+ 1 147.0441 0.16
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0151 30070754 500
51.0229 60015956 999
53.0022 2087840.8 34
53.0386 15677834 260
53.9974 166724.4 2
55.0178 1761372.6 29
56.0494 700751.5 11
58.0651 2722660 45
63.0229 3952803 65
64.0307 724388.6 12
65.0022 1901733.5 31
65.0385 16881256 280
66.01 162188.1 2
66.0463 1068488.8 17
67.0542 424583.1 7
67.9892 164787.1 2
68.9971 117463 1
75.0228 839393.4 13
77.0385 42434800 706
78.0463 1953698.6 32
79.0542 13819473 230
81.0334 1692843.9 28
89.0385 8183397 136
90.0464 408247.2 6
91.0542 3451924.8 57
92.0257 121534.2 2
94.0413 353769.2 5
95.0491 45755916 761
102.0464 1270273.1 21
103.0542 6220843.5 103
104.0621 192200.5 3
105.0447 28684408 477
109.0648 119815.4 1
115.0541 483932.7 8
118.0413 158457.5 2
121.0284 1900940.6 31
135.044 122041.3 2
147.0441 1006339.7 16
//
