ACCESSION: MSBNK-EPA-ENTACT_AGILENT000559
RECORD_TITLE: 5-Nitroisophthalic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 5-Nitroisophthalic acid
CH$NAME: DTXSID7041540
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₅NO₆
CH$EXACT_MASS: 211.0116869007
CH$SMILES: [O-][N+](=O)C1C=C(C=C(C=1)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
CH$LINK: CAS 618-88-2
CH$LINK: INCHIKEY NBDAHKQJXVLAID-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12069

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$FOCUSED_ION: PRECURSOR_M/Z 210.004410449
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-002b-9000000000-db784f139897fa559552
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  45.993452 100.000003 999
  46.029837 1.16706 11
  49.008374 3.623179 36
  75.024024 66.250415 661
  119.013853 4.456567 44
//