MassBank Record: KO000603

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3,5-Dinitrosalicylic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000603
RECORD_TITLE: 3,5-Dinitrosalicylic acid; 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 D050

CH$NAME: 3,5-Dinitrosalicylate
CH$NAME: 3,5-Dinitrosalicylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H4N2O7
CH$EXACT_MASS: 228.00185
CH$SMILES: OC(=O)c(c1)c(O)c([N+1]([O-1])=O)cc([N+1]([O-1])=O)1
CH$IUPAC: InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
CH$LINK: CAS 609-99-4
CH$LINK: COMPTOX DTXSID9060576
CH$LINK: INCHIKEY LWFUFLREGJMOIZ-UHFFFAOYSA-N
CH$LINK: KEGG C11319
CH$LINK: NIKKAJI J208.324H
CH$LINK: PUBCHEM SID:13494

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$FOCUSED_ION: PRECURSOR_M/Z 227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-5900000000-e493b54879de9cbc439f
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.3 158416.0 4.0
  40.1 49505.0 1.0
  41.0 301980.0 8.0
  42.0 326733.0 9.0
  46.1 4841590.0 131.0
  50.1 108911.0 3.0
  51.3 5425750.0 147.0
  51.7 306931.0 8.0
  53.2 108911.0 3.0
  55.1 79208.0 2.0
  59.3 49505.0 1.0
  62.3 94059.5 3.0
  62.8 158416.0 4.0
  64.1 450496.0 12.0
  64.7 158416.0 4.0
  66.2 257426.0 7.0
  67.2 49505.0 1.0
  69.0 811882.0 22.0
  72.7 44554.5 1.0
  76.0 19802.0 1.0
  77.9 64356.5 2.0
  79.0 2500000.0 68.0
  80.3 54455.5 1.0
  81.2 54455.5 1.0
  90.0 193070.0 5.0
  90.9 366337.0 10.0
  92.0 564357.0 15.0
  92.8 356436.0 10.0
  95.2 1.14456E7 309.0
  105.9 54455.5 1.0
  106.7 89109.0 2.0
  107.1 193070.0 5.0
  109.2 3.69456E7 999.0
  120.2 603961.0 16.0
  123.1 4425750.0 120.0
  137.0 1866340.0 50.0
  153.1 133664.0 4.0
  182.4 14851.5 1.0
//