ACCESSION: MSBNK-Eawag-EQ360605
RECORD_TITLE: 3,4-Methylenedioxy-N-ethylamphetamine (MDEA); LC-ESI-QFT; MS2; CE: 75; 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 3606
CH$NAME: 3,4-Methylenedioxy-N-ethylamphetamine (MDEA)
CH$NAME: 3,4-methylenedioxyethamphetamine
CH$NAME: 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H17NO2
CH$EXACT_MASS: 207.12593
CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2
CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
CH$LINK: CAS
14089-52-2
CH$LINK: PUBCHEM
CID:105039
CH$LINK: INCHIKEY
PVXVWWANJIWJOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
94775
CH$LINK: COMPTOX
DTXSID70860971
AC$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 75 (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$CHROMATOGRAPHY: RETENTION_TIME 4.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 208.1326
MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332
MS$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: splash10-0a4r-1900000000-be25351a999d4b8a92aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.83
51.0228 C4H3+ 1 51.0229 -1.5
53.0385 C4H5+ 1 53.0386 -1.07
55.0178 C3H3O+ 1 55.0178 -0.93
65.0384 C5H5+ 1 65.0386 -2.25
72.0807 C4H10N+ 1 72.0808 -1.47
77.0384 C6H5+ 1 77.0386 -2.55
79.0541 C6H7+ 1 79.0542 -1.48
91.0541 C7H7+ 1 91.0542 -1.39
93.0334 C6H5O+ 1 93.0335 -0.87
95.049 C6H7O+ 1 95.0491 -1.17
103.0541 C8H7+ 1 103.0542 -0.94
105.0698 C8H9+ 1 105.0699 -1.11
107.049 C7H7O+ 1 107.0491 -1.04
111.044 C6H7O2+ 1 111.0441 -0.86
115.0542 C9H7+ 1 115.0542 -0.41
121.0282 C7H5O2+ 1 121.0284 -1.45
122.0361 C7H6O2+ 1 122.0362 -1.07
131.0492 C9H7O+ 1 131.0491 0.6
133.0647 C9H9O+ 1 133.0648 -0.91
135.0439 C8H7O2+ 1 135.0441 -1.45
147.0438 C9H7O2+ 1 147.0441 -1.74
148.0516 C9H8O2+ 1 148.0519 -1.69
151.0753 C9H11O2+ 1 151.0754 -0.64
163.0752 C10H11O2+ 1 163.0754 -1.14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.015 1791563.6 1
51.0228 4134077 4
53.0385 8491772 8
55.0178 37307684 39
65.0384 7981764 8
72.0807 77646368 82
77.0384 30836520 32
79.0541 227449808 241
91.0541 8932740 9
93.0334 15411793 16
95.049 33489394 35
103.0541 128791064 136
105.0698 942688448 999
107.049 2883587.5 3
111.044 4924520.5 5
115.0542 12537624 13
121.0282 8592122 9
122.0361 19550366 20
131.0492 1373945.8 1
133.0647 320656000 339
135.0439 556410560 589
147.0438 2485670.5 2
148.0516 6929135.5 7
151.0753 3595439.2 3
163.0752 35228372 37
//