ACCESSION: MSBNK-Eawag-EQ360608
RECORD_TITLE: 3,4-Methylenedioxy-N-ethylamphetamine (MDEA); LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0fba-9200000000-6e2343d7fe50220fbfcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 -0.59
53.0386 C4H5+ 1 53.0386 -0.5
53.9974 C2NO+ 1 53.9974 -1.3
55.0178 C3H3O+ 1 55.0178 -0.75
63.0229 C5H3+ 1 63.0229 -0.58
64.0307 C5H4+ 1 64.0308 -1.12
65.0385 C5H5+ 1 65.0386 -0.87
66.0463 C5H6+ 1 66.0464 -2.14
67.0542 C5H7+ 1 67.0542 -1.14
68.0255 C4H4O+ 1 68.0257 -2.3
68.997 C3HO2+ 1 68.9971 -1.97
72.0807 C4H10N+ 1 72.0808 -1.05
74.015 C6H2+ 1 74.0151 -1.91
75.0228 C6H3+ 1 75.0229 -1.82
77.0384 C6H5+ 1 77.0386 -1.77
78.0463 C6H6+ 1 78.0464 -1.05
79.0541 C6H7+ 1 79.0542 -1.35
81.0334 C5H5O+ 1 81.0335 -0.88
89.0385 C7H5+ 1 89.0386 -1.2
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 -0.84
93.0334 C6H5O+ 1 93.0335 -0.87
93.0697 C7H9+ 1 93.0699 -1.47
94.0413 C6H6O+ 1 94.0413 -0.07
95.0491 C6H7O+ 1 95.0491 -0.85
102.0463 C8H6+ 1 102.0464 -0.7
103.0541 C8H7+ 1 103.0542 -0.94
104.0619 C8H8+ 1 104.0621 -1.65
105.0334 C7H5O+ 1 105.0335 -0.68
105.0447 C6H5N2+ 1 105.0447 -0.71
105.0698 C8H9+ 1 105.0699 -0.63
106.0416 C7H6O+ 1 106.0413 2.39
107.0488 C7H7O+ 1 107.0491 -3.09
109.0648 C7H9O+ 1 109.0648 0.45
115.0542 C9H7+ 1 115.0542 -0.49
121.0283 C7H5O2+ 1 121.0284 -0.87
122.0361 C7H6O2+ 1 122.0362 -1.32
135.0439 C8H7O2+ 1 135.0441 -1.45
147.0439 C9H7O2+ 1 147.0441 -0.79
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.0151 67227384 268
51.0229 103456008 413
53.0022 4584065 18
53.0386 81294368 325
53.9974 466613 1
55.0178 13614436 54
63.0229 4554944.5 18
64.0307 554042.3 2
65.0385 74288968 297
66.0463 3201172.5 12
67.0542 2794634.5 11
68.0255 286929.4 1
68.997 428753.3 1
72.0807 2980486 11
74.015 347991 1
75.0228 1786360.9 7
77.0384 231043888 923
78.0463 4915554 19
79.0541 150070480 600
81.0334 8863697 35
89.0385 17671528 70
90.0464 2793918.8 11
91.0542 14820596 59
93.0334 675956.1 2
93.0697 342161.4 1
94.0413 2921110.5 11
95.0491 249824432 999
102.0463 5096129 20
103.0541 80066760 320
104.0619 1718279.8 6
105.0334 11691462 46
105.0447 155183888 620
105.0698 15445733 61
106.0416 1303198.8 5
107.0488 668375.4 2
109.0648 524245.8 2
115.0542 5281684.5 21
121.0283 18694602 74
122.0361 344371.9 1
135.0439 11337710 45
147.0439 16129833 64
//