ACCESSION: MSBNK-BAFG-CSL23111018675
RECORD_TITLE: 3,4-Methylenedioxy-N-ethylamphetamine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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-9000000000-4e6b011ac16d63db51b4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  35.9989 4.3 31
  37.0072 21 154
  38.0023 2.1 15
  38.0147 15.5 114
  39.0228 35.4 260
  44.0501 1.7 12
  49.007 19.8 145
  50.0151 135.4 998
  51.0227 135.5 999
  53.0017 1.6 11
  53.0375 1.4 10
  59.9987 3 22
  61.0066 12.7 93
  62.0141 22.6 166
  63.0223 28 206
  65.038 2.8 20
  73.0062 2.2 16
  74.0142 12.4 91
  75.0219 2.3 16
  77.0377 17.6 129
  89.0375 6.4 47
//
