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MassBank Record: MSBNK-Eawag-EQ360606

3,4-Methylenedioxy-N-ethylamphetamine (MDEA); LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ360606
RECORD_TITLE: 3,4-Methylenedioxy-N-ethylamphetamine (MDEA); 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-0a70-4900000000-1174b1509d424f5c6980
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.63
  53.0385 C4H5+ 1 53.0386 -0.69
  55.0178 C3H3O+ 1 55.0178 -0.75
  65.0385 C5H5+ 1 65.0386 -1.33
  67.0541 C5H7+ 1 67.0542 -1.74
  72.0807 C4H10N+ 1 72.0808 -1.33
  77.0384 C6H5+ 1 77.0386 -1.9
  78.0463 C6H6+ 1 78.0464 -1.43
  79.0541 C6H7+ 1 79.0542 -1.48
  81.0334 C5H5O+ 1 81.0335 -1.37
  89.0383 C7H5+ 1 89.0386 -2.54
  91.0542 C7H7+ 1 91.0542 -0.73
  93.0334 C6H5O+ 1 93.0335 -0.55
  94.0412 C6H6O+ 1 94.0413 -1.13
  95.049 C6H7O+ 1 95.0491 -0.96
  102.0464 C8H6+ 1 102.0464 -0.51
  103.0541 C8H7+ 1 103.0542 -0.94
  104.0619 C8H8+ 1 104.0621 -1.75
  105.0334 C7H5O+ 1 105.0335 -0.96
  105.0447 C6H5N2+ 1 105.0447 -0.71
  105.0698 C8H9+ 1 105.0699 -1.02
  107.0489 C7H7O+ 1 107.0491 -2.25
  111.0439 C6H7O2+ 1 111.0441 -0.95
  115.0541 C9H7+ 1 115.0542 -1.1
  118.0413 C8H6O+ 1 118.0413 0.03
  121.0283 C7H5O2+ 1 121.0284 -1.2
  122.0361 C7H6O2+ 1 122.0362 -1.15
  131.0493 C9H7O+ 1 131.0491 1.21
  133.0647 C9H9O+ 1 133.0648 -0.76
  135.0439 C8H7O2+ 1 135.0441 -1.23
  147.0439 C9H7O2+ 1 147.0441 -0.99
  148.0517 C9H8O2+ 1 148.0519 -1.09
  163.0752 C10H11O2+ 1 163.0754 -0.96
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  50.015 3035286 4
  53.0385 28268376 41
  55.0178 41133196 59
  65.0385 27157088 39
  67.0541 1546938.5 2
  72.0807 53131716 77
  77.0384 90267080 131
  78.0463 1111249.2 1
  79.0541 406293248 590
  81.0334 3333711 4
  89.0383 787645 1
  91.0542 10289180 14
  93.0334 20425564 29
  94.0412 1478591.4 2
  95.049 104110568 151
  102.0464 748864.9 1
  103.0541 243996192 354
  104.0619 1654297 2
  105.0334 34502100 50
  105.0447 63740008 92
  105.0698 687288256 999
  107.0489 3720625.2 5
  111.0439 8096472.5 11
  115.0541 15970012 23
  118.0413 729591 1
  121.0283 16256603 23
  122.0361 17034030 24
  131.0493 2228285 3
  133.0647 109524552 159
  135.0439 402548992 585
  147.0439 8056947 11
  148.0517 9288008 13
  163.0752 4877577 7
//

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