ACCESSION: MSBNK-Athens_Univ-AU223007
RECORD_TITLE: 4-Piperidinecarboxamide; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2230

CH$NAME: 4-Piperidinecarboxamide
CH$NAME: Isonipecotamide
CH$NAME: piperidine-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₂N₂O
CH$EXACT_MASS: 128.0949630
CH$SMILES: C1CNCCC1C(=O)N
CH$IUPAC: InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)
CH$LINK: CAS 39546-32-2
CH$LINK: PUBCHEM CID:3772
CH$LINK: INCHIKEY DPBWFNDFMCCGGJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3640
CH$LINK: COMPTOX DTXSID7068182

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.186 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 129.103
MS$FOCUSED_ION: PRECURSOR_M/Z 129.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-004i-0900000000-26f78240f52ee3110e4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.0764 C6H10NO+ 1 112.0757 6.67
  129.103 C6H13N2O+ 1 129.1022 5.66
  130.1058 C5[13]CH13N2O+ 1 130.1061 -2.69
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  112.0764 6164 60
  129.103 101328 999
  130.1058 6912 68
//