ACCESSION: MSBNK-EPA-ENTACT_AGILENT002451
RECORD_TITLE: 3-Nitrobenzoic acid; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-00di-7900000000-b7d02d9b3762fc39a8d2
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  45.993452 42.178468 421
  92.026763 41.612982 415
  122.024752 100.000003 999
  166.014581 6.44369 64
//