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MassBank Record: MSBNK-Eawag-EQ360609

3,4-Methylenedioxy-N-ethylamphetamine (MDEA); LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ360609
RECORD_TITLE: 3,4-Methylenedioxy-N-ethylamphetamine (MDEA); 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 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$SPLASH: splash10-0udi-9100000000-34f0bb3383cddf0aec60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.03
  51.0229 C4H3+ 1 51.0229 -0.32
  53.0022 C3HO+ 1 53.0022 -0.77
  53.0385 C4H5+ 1 53.0386 -0.69
  53.9974 C2NO+ 1 53.9974 -0.37
  55.0178 C3H3O+ 1 55.0178 -1.11
  62.015 C5H2+ 1 62.0151 -1.48
  63.0229 C5H3+ 1 63.0229 -1.06
  64.0306 C5H4+ 1 64.0308 -1.59
  65.0385 C5H5+ 1 65.0386 -1.18
  66.0463 C5H6+ 1 66.0464 -1.54
  67.0542 C5H7+ 1 67.0542 -0.7
  68.9971 C3HO2+ 1 68.9971 -0.37
  72.0807 C4H10N+ 1 72.0808 -1.19
  74.015 C6H2+ 1 74.0151 -1.51
  75.0227 C6H3+ 1 75.0229 -2.49
  76.0305 C6H4+ 1 76.0308 -3.18
  77.0384 C6H5+ 1 77.0386 -1.77
  78.0463 C6H6+ 1 78.0464 -1.3
  79.0541 C6H7+ 1 79.0542 -1.48
  81.0334 C5H5O+ 1 81.0335 -1
  89.0385 C7H5+ 1 89.0386 -1.31
  90.0463 C7H6+ 1 90.0464 -1.02
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0339 C6H5O+ 1 93.0335 4.18
  94.0412 C6H6O+ 1 94.0413 -1.24
  95.049 C6H7O+ 1 95.0491 -0.96
  102.0463 C8H6+ 1 102.0464 -1.49
  103.0541 C8H7+ 1 103.0542 -1.13
  104.0619 C8H8+ 1 104.0621 -1.94
  105.0446 C6H5N2+ 1 105.0447 -0.81
  106.0415 C7H6O+ 1 106.0413 1.36
  109.0648 C7H9O+ 1 109.0648 -0.38
  115.0541 C9H7+ 1 115.0542 -1.45
  118.0411 C8H6O+ 1 118.0413 -1.58
  121.0283 C7H5O2+ 1 121.0284 -1.2
  135.0439 C8H7O2+ 1 135.0441 -1.3
  147.0439 C9H7O2+ 1 147.0441 -0.72
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  50.0151 112279560 490
  51.0229 228484736 999
  53.0022 7684555 33
  53.0385 61285172 267
  53.9974 551285.8 2
  55.0178 6918204 30
  62.015 2062142 9
  63.0229 15545270 67
  64.0306 3327601.5 14
  65.0021 6663987.5 29
  65.0385 60030540 262
  66.0463 4636931 20
  67.0542 1823996.8 7
  68.9971 370186.7 1
  72.0807 278205 1
  74.015 1159966.5 5
  75.0227 2394582.8 10
  76.0305 455803.2 1
  77.0384 142724864 624
  78.0463 7649076.5 33
  79.0541 46905108 205
  81.0334 5786017 25
  89.0385 28782158 125
  90.0463 1480906.2 6
  91.0541 13019847 56
  93.0339 296088.7 1
  94.0412 596224.9 2
  95.049 168934048 738
  102.0463 3879904.8 16
  103.0541 21588356 94
  104.0619 634896.9 2
  105.0446 108223208 473
  106.0415 625107.4 2
  109.0648 323222.7 1
  115.0541 1605899.9 7
  118.0411 408839.3 1
  121.0283 9301422 40
  135.0439 527086.6 2
  147.0439 4580581 20
//

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