ACCESSION: MSBNK-UFZ-UA006701
RECORD_TITLE: 4-Dimethylaminopyridine; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 67

CH$NAME: 4-Dimethylaminopyridine
CH$NAME: N,N-Dimethylpyridin-4-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₀N₂
CH$EXACT_MASS: 122.0844
CH$SMILES: CN(C)c1ccncc1
CH$IUPAC: InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
CH$LINK: CAS 1122-58-3
CH$LINK: PUBCHEM CID:14284
CH$LINK: INCHIKEY VHYFNPMBLIVWCW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13646
CH$LINK: COMPTOX DTXSID0044369

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$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.505 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 123.0915
MS$FOCUSED_ION: PRECURSOR_M/Z 123.0917
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 2.5.0

PK$SPLASH: splash10-00di-0900000000-1a1c321643f2645d5919
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0416 C5H5N+ 1 79.0417 -0.03
  80.0495 C5H6N+ 1 80.0495 0.11
  107.0604 C6H7N2+ 1 107.0604 0.29
  108.0682 C6H8N2+ 1 108.0682 0.31
  123.0917 C7H11N2+ 1 123.0917 0.21
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  79.0416 18231534 40
  80.0495 15873458 35
  107.0604 44267532 99
  108.0682 29693226 66
  123.0917 444851680 999
//