ACCESSION: MSBNK-Keio_Univ-KO000647
RECORD_TITLE: 2,4-Dinitrophenol; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4i-3900000000-e783e75f0ce9280a1b98
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.000 316832.0 2
  40.100 94059.5 1
  41.100 574258.0 4
  41.900 742575.0 5
  46.000 12603973.0 91
  50.000 198020.0 1
  51.100 11787140.5 86
  52.100 886139.5 6
  53.100 425743.0 3
  54.900 153465.5 1
  59.000 24752.5 1
  62.000 212871.5 2
  63.000 336634.0 2
  63.900 1148516.0 8
  65.300 386139.0 3
  66.100 356436.0 3
  67.100 163366.5 1
  68.100 128713.0 1
  69.200 1663368.0 12
  72.800 79208.0 1
  78.000 153465.5 1
  79.000 6995056.5 51
  79.900 29703.0 1
  80.900 108911.0 1
  82.200 19802.0 1
  89.900 435644.0 3
  91.200 925743.5 7
  92.000 1509902.5 11
  93.100 1084159.5 8
  95.100 26272303.5 191
  97.200 54455.5 1
  106.300 178218.0 1
  107.200 747525.5 5
  109.200 137628850.5 999
  110.300 64356.5 1
  119.900 2445547.0 18
  123.000 14806945.5 107
  125.100 183168.5 1
  135.900 69307.0 1
  137.100 11717833.5 85
  153.000 1589110.5 12
  183.400 450495.5 3
//