ACCESSION: MSBNK-EPA-ENTACT_AGILENT002311
RECORD_TITLE: 5-Ethyl-2,3-pyridinedicarboxylic acid; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 5-Ethyl-2,3-pyridinedicarboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₉NO₄
CH$EXACT_MASS: 195.0531577837
CH$SMILES: CCC1=CC(=C(N=C1)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)
CH$LINK: CAS 102268-15-5
CH$LINK: INCHIKEY MTAVBTGOXNGCJR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:113606

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 196.0604342354
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-9600000000-1eacc096438b21648a9c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.022927 2.565604 25
  41.038577 6.349516 63
  51.022927 2.813999 28
  52.018175 31.288132 312
  53.038577 3.200406 31
  53.99744 2.076721 20
  54.033826 1.432839 14
  55.017841 1.125692 11
  65.038577 4.847307 48
  66.033826 4.149267 41
  66.046402 2.606972 26
  67.041651 1.190925 11
  67.054227 19.6398 196
  77.038577 27.101505 270
  78.033826 3.118372 31
  79.054227 1.003183 10
  80.049476 4.01419 40
  82.02874 3.596965 35
  91.041651 2.530903 25
  92.049476 4.448625 44
  93.057301 8.255607 82
  94.02874 3.256554 32
  94.065126 2.955645 29
  106.065126 100.000003 999
  137.04713 6.981002 69
//