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MassBank Record: MSBNK-Eawag-EQ360607

3,4-Methylenedioxy-N-ethylamphetamine (MDEA); LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ360607
RECORD_TITLE: 3,4-Methylenedioxy-N-ethylamphetamine (MDEA); LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-056r-9500000000-0497c4c7b17f4e2e718e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.0229 C4H3+ 1 51.0229 -0.91
  53.0386 C4H5+ 1 53.0386 -0.5
  55.0178 C3H3O+ 1 55.0178 -0.75
  63.0229 C5H3+ 1 63.0229 -0.9
  65.0385 C5H5+ 1 65.0386 -1.18
  66.0463 C5H6+ 1 66.0464 -2.14
  67.0541 C5H7+ 1 67.0542 -1.44
  68.0256 C4H4O+ 1 68.0257 -0.97
  68.9969 C3HO2+ 1 68.9971 -2.98
  72.0807 C4H10N+ 1 72.0808 -1.33
  77.0384 C6H5+ 1 77.0386 -1.9
  78.0463 C6H6+ 1 78.0464 -1.05
  79.0541 C6H7+ 1 79.0542 -1.6
  81.0334 C5H5O+ 1 81.0335 -1.25
  89.0385 C7H5+ 1 89.0386 -1.2
  90.0465 C7H6+ 1 90.0464 0.65
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0335 C6H5O+ 1 93.0335 -0.44
  94.0411 C6H6O+ 1 94.0413 -1.87
  95.049 C6H7O+ 1 95.0491 -1.07
  102.0463 C8H6+ 1 102.0464 -1.39
  103.0541 C8H7+ 1 103.0542 -1.13
  104.062 C8H8+ 1 104.0621 -0.5
  105.0334 C7H5O+ 1 105.0335 -0.77
  105.0446 C6H5N2+ 1 105.0447 -0.9
  105.0698 C8H9+ 1 105.0699 -1.02
  106.0416 C7H6O+ 1 106.0413 2.39
  107.0489 C7H7O+ 1 107.0491 -2.25
  109.0647 C7H9O+ 1 109.0648 -1.2
  111.044 C6H7O2+ 1 111.0441 -0.86
  115.0541 C9H7+ 1 115.0542 -0.84
  118.0411 C8H6O+ 1 118.0413 -2.17
  121.0283 C7H5O2+ 1 121.0284 -1.04
  122.0361 C7H6O2+ 1 122.0362 -0.91
  131.0488 C9H7O+ 1 131.0491 -2.53
  133.0646 C9H9O+ 1 133.0648 -1.59
  135.0439 C8H7O2+ 1 135.0441 -1.23
  147.0439 C9H7O2+ 1 147.0441 -1.13
  148.0517 C9H8O2+ 1 148.0519 -0.95
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  50.0151 23224732 66
  51.0229 27875732 79
  53.0386 69011064 196
  55.0178 25408154 72
  63.0229 409460.4 1
  65.0385 62296532 177
  66.0463 726119.5 2
  67.0541 3971037.5 11
  68.0256 459533.8 1
  68.9969 375075.5 1
  72.0807 15312405 43
  77.0384 216567136 617
  78.0463 2710409.2 7
  79.0541 350223360 999
  81.0334 8465867 24
  89.0385 4443306 12
  90.0465 671353 1
  91.0541 11524900 32
  93.0335 7774264.5 22
  94.0411 2625713 7
  95.049 238399088 680
  102.0463 3473379.2 9
  103.0541 197674144 563
  104.062 2849580.2 8
  105.0334 38587912 110
  105.0446 144461712 412
  105.0698 135305552 385
  106.0416 1427168.5 4
  107.0489 2338056.5 6
  109.0647 379450.8 1
  111.044 3505301 9
  115.0541 10466124 29
  118.0411 566014.2 1
  121.0283 21649142 61
  122.0361 3640142 10
  131.0488 1457498.2 4
  133.0646 3771569.5 10
  135.0439 82190040 234
  147.0439 24429268 69
  148.0517 3994539 11
//

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