ACCESSION: MSBNK-Keio_Univ-KO001517
RECORD_TITLE: p-Nitroaniline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-052k-6900000000-22deb8b5159ea296249c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  37.300 44554.5 2
  45.200 94059.5 4
  46.100 26628739.5 999
  59.100 148515.0 6
  64.800 49505.0 2
  91.200 410891.5 15
  91.500 64356.5 2
  93.000 1044555.5 39
  106.400 133663.5 5
  107.100 21707942.5 814
  118.800 54455.5 2
  137.200 17930711.0 673
//