ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:13494
CH$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 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.
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  42.300 306931.0 6
  46.200 3148518.0 60
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  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
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  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
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  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
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  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
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  182.300 69307.0 1
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//