ACCESSION: MSBNK-EPA-ENTACT_AGILENT002450
RECORD_TITLE: 3-Nitrobenzoic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 3-Nitrobenzoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₅NO₄
CH$EXACT_MASS: 167.0218576561
CH$SMILES: [O-][N+](=O)C1=CC(=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
CH$LINK: CAS 121-92-6
CH$LINK: INCHIKEY AFPHTEQTJZKQAQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8497

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 166.0145812044
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-9000000000-be8313e2bf890850d8eb
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  45.993452 99.999999 999
  46.029837 2.193067 21
  92.026763 22.829601 228
  122.024752 4.725277 47
//