MassBank Record: KO000601



 3,5-Dinitrosalicylic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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