MassBank Record: KO000602



 3,5-Dinitrosalicylic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000602
RECORD_TITLE: 3,5-Dinitrosalicylic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 227 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0ab9-2900000000-7f8b3a496e6910635211 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 38.900 178218.0 3 41.100 128713.0 2 42.300 306931.0 6 46.200 3148518.0 60 50.200 64356.5 1 51.200 4222776.5 80 51.900 173267.5 3 53.100 99010.0 2 62.100 39604.0 1 62.800 39604.0 1 64.100 321782.5 6 64.400 94059.5 2 65.000 103960.5 2 66.000 123762.5 2 67.800 74257.5 1 68.800 311881.5 6 78.000 89109.0 2 79.000 4351489.5 83 80.000 29703.0 1 81.100 133663.5 3 82.400 24752.5 1 82.900 64356.5 1 83.800 34653.5 1 89.900 143564.5 3 91.300 118812.0 2 92.200 237624.0 5 93.200 257426.0 5 95.100 19009920.0 361 96.500 39604.0 1 106.200 94059.5 2 107.000 198020.0 4 107.800 361386.5 7 109.200 52648567.5 999 120.200 1391090.5 26 123.000 26623789.0 505 125.300 133663.5 3 136.900 18227741.0 346 140.400 39604.0 1 147.800 24752.5 1 149.400 14851.5 1 153.200 5519807.5 105 182.300 69307.0 1 183.100 2029705.0 39 //