ACCESSION: MSBNK-EPA-ENTACT_AGILENT000923
RECORD_TITLE: 4-Cyanobenzoic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-Cyanobenzoic acid
CH$NAME: DTXSID9041659
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₅NO₂
CH$EXACT_MASS: 147.0320284115
CH$SMILES: N#CC1C=CC(=CC=1)C(O)=O
CH$IUPAC: InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
CH$LINK: CAS 619-65-8
CH$LINK: INCHIKEY ADCUEPOHPCPMCE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12087

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$FOCUSED_ION: PRECURSOR_M/Z 146.0247519598
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-2900000000-ee8fcba69f5ed3f2304e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  49.008374 2.173724 21
  50.003623 19.758933 197
  51.024024 2.524236 25
  63.995463 1.216238 12
  76.019273 2.258121 22
  102.011113 1.13728 11
  102.034923 100.000001 999
//