MassBank Record: KO000600



 3,5-Dinitrosalicylic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM SID:13494
AC$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 //