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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)

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$LINK: PUBCHEM SID:13494
CH$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.
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  227.500 11267338.0 63
//

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