MassBank Record: KO000603



 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) \n

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$LINK: KEGG C11319 CH$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. 39.300 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 //