ACCESSION: MSBNK-EPA-ENTACT_AGILENT001412
RECORD_TITLE: 1,2,3,4-Butanetetracarboxylic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 1,2,3,4-Butanetetracarboxylic acid
CH$NAME: DTXSID6024670
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₀O₈
CH$EXACT_MASS: 234.0375672974
CH$SMILES: OC(=O)CC(C(CC(O)=O)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
CH$LINK: CAS 1703-58-8
CH$LINK: INCHIKEY GGAUUQHSCNMCAU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:15560

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

MS$FOCUSED_ION: PRECURSOR_M/Z 233.0302908457
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-053r-9100000000-a270bd8ce9efb235ecfd
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  39.024024 38.907491 388
  41.003288 75.345055 752
  41.039674 4.311944 43
  53.039674 13.123514 131
  55.018938 100.000001 999
  55.040068 1.078098 10
  55.055324 1.116366 11
  56.026763 2.246055 22
  57.034588 1.488234 14
  59.013853 53.348866 532
  65.039674 2.885618 28
  67.018938 47.55149 475
  71.013853 42.923805 428
  73.029503 32.602966 325
  81.034588 62.9294 628
  81.070974 1.482271 14
  83.013853 3.87208 38
  83.050238 97.252765 971
  85.029503 8.597768 85
  98.000943 1.630538 16
  99.008768 70.905831 708
  101.060803 19.422939 194
  109.029503 1.805705 18
  111.008768 62.366776 623
  117.019332 1.824701 18
  127.040068 2.756559 27
  129.019332 1.090744 10
//