ACCESSION: MSBNK-Athens_Univ-AU171306
RECORD_TITLE: 3,4-Methylenedioxy-N-ethylamphetamine (MDEA); LC-ESI-QTOF; MS2; CE: RAMP 18.3-27.4 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 1713
CH$NAME: 3,4-Methylenedioxy-N-ethylamphetamine (MDEA)
CH$NAME: SCHEMBL715095
CH$NAME: 1-(3H-1,2-benzodioxol-6-yl)-N-ethylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H17NO2
CH$EXACT_MASS: 207.1259288
CH$SMILES: CC(NCC)Cc1ccc2COOc2c1
CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-8-14-15-12(11)7-10/h4-5,7,9,13H,3,6,8H2,1-2H3
CH$LINK: CAS
14089-52-2
CH$LINK: PUBCHEM
CID:21966318
CH$LINK: INCHIKEY
SKPIISDJIUTQMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10723892
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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 18.3-27.4 eV
AC$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 4.547 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$FOCUSED_ION: BASE_PEAK 208.1374
MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332
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: splash10-06sr-1900000000-52261a1f9e219fc9dd62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0171 C3H3O+ 1 55.0178 -13.8
72.08 C4H10N+ 1 72.0808 -10.5
73.0832 C3[13]CH10N+ 1 73.0847 -20.12
77.0376 C6H5+ 1 77.0386 -13.3
79.0534 C6H7+ 1 79.0542 -10.67
91.0535 C7H7+ 1 91.0542 -7.88
95.0485 C6H7O+ 1 95.0491 -6.76
103.0543 C8H7+ 1 103.0542 0.63
105.0705 C8H9+ 1 105.0699 5.59
106.0738 C7[13]CH9+ 1 106.0738 0.37
115.0547 C9H7+ 1 115.0542 4.16
121.0283 C7H5O2+ 1 121.0284 -0.87
122.0361 C7H6O2+ 1 122.0362 -1.18
133.0653 C9H9O+ 1 133.0648 3.97
134.0684 C8[13]CH9O+ 1 134.0687 -2.48
135.0446 C8H7O2+ 1 135.0441 4.25
136.0475 C7[13]CH7O2+ 1 136.048 -3.58
148.0513 C9H8O2+ 1 148.0519 -3.83
151.0759 C9H11O2+ 1 151.0754 3.54
163.0764 C10H11O2+ 1 163.0754 6.68
164.0789 C9[13]CH11O2+ 1 164.0793 -2.27
165.0811 C9H11NO2+ 1 165.0784 16.17
208.1338 C12H18NO2+ 1 208.1332 2.87
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0171 33972 17
72.08 788284 406
73.0832 22640 11
77.0376 12436 6
79.0534 177672 91
91.0535 12864 6
95.0485 22656 11
103.0543 76428 39
105.0705 1142760 588
106.0738 166952 86
115.0547 16084 8
121.0283 21600 11
122.0361 42872 22
133.0653 1939304 999
134.0684 123156 63
135.0446 1753536 903
136.0475 129540 66
148.0513 10516 5
151.0759 27896 14
163.0764 1249144 643
164.0789 214308 110
165.0811 15280 7
208.1338 106316 54
//
