ACCESSION: MSBNK-Keio_Univ-KO000600
RECORD_TITLE: 3,5-Dinitrosalicylic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-0930000000-73323d71ba070822c0ca
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  46.300 29703.0 1
  59.000 89109.0 1
  68.600 19802.0 1
  78.800 396040.0 2
  88.700 24752.5 1
  92.800 9901.0 1
  95.100 316832.0 2
  100.000 14851.5 1
  107.400 54455.5 1
  108.300 24752.5 1
  109.100 316832.0 2
  112.000 14851.5 1
  115.300 64356.5 1
  119.500 19802.0 1
  123.100 5465352.0 30
  125.200 29703.0 1
  133.800 14851.5 1
  136.900 2663369.0 15
  140.200 24752.5 1
  145.000 39604.0 1
  147.900 14851.5 1
  153.000 13272290.5 74
  166.700 44554.5 1
  167.300 54455.5 1
  180.100 133663.5 1
  181.000 69307.0 1
  181.900 69307.0 1
  183.100 179648694.5 999
  191.200 29703.0 1
  193.900 49505.0 1
  224.200 14851.5 1
  226.200 49505.0 1
  227.000 62841647.0 349
  227.500 11267338.0 63
//