ACCESSION: MSBNK-BAFG-CSL23111018673
RECORD_TITLE: 3,4-Methylenedioxy-N-ethylamphetamine; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3,4-Methylenedioxy-N-ethylamphetamine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C12H17NO2
CH$EXACT_MASS: 207.1259
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$LINK: CAS 82801-81-8
CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.673 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-9000000000-6e5511b84d8fb6547c27
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  37.0071 11.6 39
  38.0152 10.7 36
  39.0229 44.4 149
  44.0492 4 13
  49.0068 10.1 34
  50.015 86.5 292
  51.0229 295.9 999
  53.0379 5 16
  61.0065 5.3 17
  62.0142 9.7 32
  63.0223 27.4 92
  65.0379 21.6 72
  74.0142 6.8 22
  75.0221 3.8 12
  77.0381 182.8 617
  78.0456 4.7 15
  79.0527 8.8 29
  89.0378 30.3 102
  91.0535 5.2 17
  103.0528 5.9 19
  105.0437 3.3 11
  121.0259 3.8 12
//
