ACCESSION: MSBNK-Keio_Univ-KO003629
RECORD_TITLE: Nalidixic 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 N067

CH$NAME: Nalidixate
CH$NAME: Nalidixic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂N₂O₃
CH$EXACT_MASS: 232.08479
CH$SMILES: CCN(C=1)c(n2)c(ccc(C)2)C(=O)C(C(O)=O)1
CH$IUPAC: InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
CH$LINK: CAS 389-08-2
CH$LINK: KEGG C05079
CH$LINK: NIKKAJI J2.039G
CH$LINK: PUBCHEM SID:7525
CH$LINK: INCHIKEY MHWLWQUZZRMNGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020912

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014r-0790000000-46caea0fd85329797145
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  44.300 39604.0 2
  71.100 64356.5 3
  73.100 44554.5 2
  81.900 14851.5 1
  85.400 44554.5 2
  95.500 24752.5 1
  97.800 24752.5 1
  98.200 49505.0 2
  99.000 103960.5 4
  101.300 54455.5 2
  104.300 19802.0 1
  107.000 29703.0 1
  108.800 44554.5 2
  110.000 24752.5 1
  113.300 34653.5 1
  115.200 44554.5 2
  120.700 14851.5 1
  123.400 34653.5 1
  128.000 14851.5 1
  130.900 158416.0 6
  132.200 148515.0 6
  143.100 64356.5 3
  144.200 782179.0 31
  146.800 29703.0 1
  150.500 24752.5 1
  159.000 727723.5 29
  162.500 9901.0 1
  187.100 20252495.5 794
  196.700 14851.5 1
  205.500 841585.0 33
  214.000 29703.0 1
  215.300 25485174.0 999
  216.600 14851.5 1
  233.500 1386140.0 54
//