ACCESSION: MSBNK-BAFG-CSL23111018688
RECORD_TITLE: 3,4-Methylenedioxymethamphetamine; LC-ESI-QTOF; MS2; 50 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$NAME: 3,4-Methylenedioxymethamphetamine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₁H₁₅NO₂
CH$EXACT_MASS: 193.1103
CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC
CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
CH$LINK: CAS 42542-10-9
CH$LINK: INCHIKEY SHXWCVYOXRDMCX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.421 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
MS$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$SPLASH: splash10-004i-9400000000-64db41946ea9c0791c28
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  39.0222 9.4 11
  51.0226 83.1 100
  55.017 14.5 17
  58.0647 26.5 32
  65.0375 53.4 64
  77.0379 824.3 999
  79.0535 324.8 393
  89.0368 9.9 11
  91.0524 15.1 18
  93.0321 10.4 12
  103.0533 233.4 282
  105.068 218.9 265
  115.0524 14.5 17
  121.0271 30 36
  133.0638 11.3 13
  135.0428 130.5 158
  147.0427 43.5 52
//