ACCESSION: MSBNK-Keio_Univ-KO000645
RECORD_TITLE: 2,4-Dinitrophenol; LC-ESI-QQ; MS2; CE:20 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 D097

CH$NAME: 2,4-Dinitrophenol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₄N₂O₅
CH$EXACT_MASS: 184.01202
CH$SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
CH$LINK: CAS 51-28-5
CH$LINK: KEGG C02496
CH$LINK: NIKKAJI J1.909G
CH$LINK: PUBCHEM SID:5508
CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020523

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 183
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-c84e9386e3bb5b82491b
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.100 24752.5 1
  42.200 49505.0 1
  46.000 133663.5 1
  50.900 321782.5 1
  52.300 44554.5 1
  53.900 14851.5 1
  59.200 29703.0 1
  64.100 99010.0 1
  65.300 24752.5 1
  66.200 29703.0 1
  69.200 94059.5 1
  69.400 14851.5 1
  72.700 99010.0 1
  79.100 3980202.0 11
  81.400 133663.5 1
  83.100 133663.5 1
  84.400 29703.0 1
  85.400 79208.0 1
  92.000 34653.5 1
  92.600 44554.5 1
  95.200 4103964.5 11
  96.300 113861.5 1
  101.200 64356.5 1
  107.000 376238.0 1
  108.100 623763.0 2
  109.200 5584164.0 15
  110.500 24752.5 1
  111.900 34653.5 1
  120.100 79208.0 1
  120.800 24752.5 1
  123.000 49846584.5 135
  125.300 371287.5 1
  136.100 227723.0 1
  137.100 33509934.5 90
  139.000 44554.5 1
  140.000 202970.5 1
  151.900 39604.0 1
  153.000 71856507.5 194
  166.100 19802.0 1
  180.800 49505.0 1
  182.000 123762.5 1
  183.100 369960766.0 999
//