ACCESSION: MSBNK-Keio_Univ-KO001519
RECORD_TITLE: p-Nitroaniline; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID N012

CH$NAME: p-Nitroaniline
CH$NAME: 4-Nitrobenzeneamine
CH$NAME: 4-Nitroaniline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₆N₂O₂
CH$EXACT_MASS: 138.04293
CH$SMILES: Nc(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
CH$LINK: CAS 100-01-6
CH$LINK: CHEBI 17064
CH$LINK: CHEMPDB NIT
CH$LINK: KEGG C02126
CH$LINK: NIKKAJI J4.000B
CH$LINK: PUBCHEM SID:5205
CH$LINK: INCHIKEY TYMLOMAKGOJONV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020961

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 137
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-8f89bdde72b1b93dbcab
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  38.100 34653.5 1
  40.900 9901.0 1
  45.100 39604.0 2
  46.100 26371313.5 999
  49.800 29703.0 1
  58.800 19802.0 1
  65.600 24752.5 1
  89.700 19802.0 1
  91.300 74257.5 3
  92.800 108911.0 4
//