ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00833
RECORD_TITLE: Benzyldiethylamine; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2019.01.15
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Benzyldiethylamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₇N
CH$EXACT_MASS: 163.13610
CH$SMILES: CCN(CC)Cc1ccccc1
CH$IUPAC: InChI=1S/C11H17N/c1-3-12(4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
CH$LINK: INCHIKEY ZWRDBWDXRLPESY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55154
CH$LINK: COMPTOX DTXSID6073237
CH$LINK: PUBCHEM CID:61211

AC$INSTRUMENT: 6550 QTOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 13000 (m/z 118) - 26000 (m/z 922)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 164.14338
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-00kf-9000000000-bd3179cea9446fa33205
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  39.0221 12846 32
  41.0377 13192 33
  44.0489 6408 16
  51.0223 4640 12
  63.0226 8675 22
  65.0385 230772 583
  81.9372 3782 10
  91.0540 395273 999
//