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MassBank Record: KO000648

2,4-Dinitrophenol; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000648
RECORD_TITLE: 2,4-Dinitrophenol; 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 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 50 V

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

PK$SPLASH: splash10-0a4j-9700000000-57819c29c3eccdb05da8
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  38.100 29703.0 1
  38.900 183168.5 5
  40.100 64356.5 2
  41.100 980199.0 26
  42.100 707921.5 19
  46.000 17945562.5 478
  49.100 173267.5 5
  50.200 326733.0 9
  51.200 8430701.5 225
  52.200 648515.5 17
  53.000 485149.0 13
  55.100 173267.5 5
  58.800 24752.5 1
  62.200 722773.0 19
  63.000 564357.0 15
  64.100 1148516.0 31
  65.300 910892.0 24
  65.900 391089.5 10
  66.900 158416.0 4
  69.300 2004952.5 53
  74.100 14851.5 1
  76.000 49505.0 1
  78.100 158416.0 4
  79.000 3222775.5 86
  81.100 64356.5 2
  90.100 346535.0 9
  91.000 524753.0 14
  92.100 1628714.5 43
  93.200 391089.5 10
  95.100 7910899.0 211
  106.100 44554.5 1
  106.900 74257.5 2
  107.900 108911.0 3
  109.100 37514889.0 999
  110.000 24752.5 1
  119.600 29703.0 1
  119.800 272277.5 7
  123.100 1148516.0 31
  136.900 445545.0 12
  152.800 29703.0 1
//

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