ACCESSION: MSBNK-EPA-ENTACT_AGILENT000561
RECORD_TITLE: 5-Nitroisophthalic acid; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-014i-0910000000-0bd4480d20a2c2eb215e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  45.993452 5.715709 57
  75.024024 3.164465 31
  92.026763 3.651742 36
  119.013853 16.963519 169
  136.016593 6.167486 61
  166.014581 99.999997 999
  210.00441 14.739481 147
//