ACCESSION: MSBNK-Keio_Univ-KO000601
RECORD_TITLE: 3,5-Dinitrosalicylic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0fl9-0900000000-bf55f379dffcc6a509a7
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  39.100 89109.0 2
  40.000 19802.0 1
  41.900 158416.0 3
  45.900 633664.0 12
  51.200 1113862.5 21
  52.100 74257.5 1
  52.400 14851.5 1
  59.000 108911.0 2
  63.800 272277.5 5
  65.100 39604.0 1
  66.000 89109.0 2
  68.400 24752.5 1
  69.100 123762.5 2
  72.800 108911.0 2
  79.100 4826737.5 93
  80.900 113861.5 2
  81.300 89109.0 2
  83.000 84158.5 2
  84.300 64356.5 1
  91.900 89109.0 2
  93.400 44554.5 1
  93.900 39604.0 1
  95.000 9376247.0 180
  95.900 64356.5 1
  103.900 34653.5 1
  105.900 49505.0 1
  107.000 420792.5 8
  108.200 688119.5 13
  109.200 13257439.0 255
  119.700 272277.5 5
  121.800 64356.5 1
  122.900 51955497.5 999
  125.100 267327.0 5
  134.300 24752.5 1
  135.600 202970.5 4
  137.000 34331717.5 660
  140.100 89109.0 2
  148.100 29703.0 1
  151.400 44554.5 1
  152.900 36707957.5 706
  181.100 39604.0 1
  183.100 48985197.5 942
  209.300 34653.5 1
  227.000 722773.0 14
  227.500 207921.0 4
//