MassBank Record: MSBNK-Athens_Univ-AU248103
ACCESSION: MSBNK-Athens_Univ-AU248103
RECORD_TITLE: 4-(Dimethylamino)pyridine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2481
CH$NAME: 4-(Dimethylamino)pyridine
CH$NAME: 4-Dimethylaminopyridine
CH$NAME: N,N-dimethylpyridin-4-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H10N2
CH$EXACT_MASS: 122.0843983
CH$SMILES: CN(C)C1=CC=NC=C1
CH$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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.404 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 123.0912
MS$FOCUSED_ION: PRECURSOR_M/Z 123.0917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0900000000-cf6ade7eddcad27daab6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.06 C6H7N2+ 1 107.0604 -3.5
123.0907 C7H11N2+ 1 123.0917 -7.81
124.0944 C6[13]CH11N2+ 1 124.0956 -9.24
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
107.06 720 76
123.0907 9456 999
124.0944 1072 113
//