ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C11319
CH$LINK: NIKKAJI J208.324H
CH$LINK: PUBCHEM SID:13494
CH$LINK: INCHIKEY LWFUFLREGJMOIZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9060576

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.
  39.300 158416.0 4
  40.100 49505.0 1
  41.000 301980.5 8
  42.000 326733.0 9
  46.100 4841589.0 131
  50.100 108911.0 3
  51.300 5425748.0 147
  51.700 306931.0 8
  53.200 108911.0 3
  55.100 79208.0 2
  59.300 49505.0 1
  62.300 94059.5 3
  62.800 158416.0 4
  64.100 450495.5 12
  64.700 158416.0 4
  66.200 257426.0 7
  67.200 49505.0 1
  69.000 811882.0 22
  72.700 44554.5 1
  76.000 19802.0 1
  77.900 64356.5 2
  79.000 2500002.5 68
  80.300 54455.5 1
  81.200 54455.5 1
  90.000 193069.5 5
  90.900 366337.0 10
  92.000 564357.0 15
  92.800 356436.0 10
  95.200 11445556.0 309
  105.900 54455.5 1
  106.700 89109.0 2
  107.100 193069.5 5
  109.200 36945581.5 999
  120.200 603961.0 16
  123.100 4425747.0 120
  137.000 1866338.5 50
  153.100 133663.5 4
  182.400 14851.5 1
//