ACCESSION: MSBNK-Keio_Univ-KO003630
RECORD_TITLE: Nalidixic 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 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 40 V

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

PK$SPLASH: splash10-000i-0900000000-3572ae3957b712815a4f
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  42.700 24752.5 1
  44.000 54455.5 3
  54.900 19802.0 1
  60.900 14851.5 1
  66.800 9901.0 1
  70.600 49505.0 3
  70.800 54455.5 3
  77.300 148515.0 8
  79.300 39604.0 2
  81.100 29703.0 2
  85.800 24752.5 1
  86.800 34653.5 2
  92.000 49505.0 3
  96.400 39604.0 2
  97.800 14851.5 1
  98.900 64356.5 3
  102.900 29703.0 2
  104.100 965347.5 52
  105.800 34653.5 2
  117.200 133663.5 7
  122.300 14851.5 1
  126.900 19802.0 1
  131.000 3009904.0 162
  132.100 113861.5 6
  142.900 425743.0 23
  144.200 430693.5 23
  153.200 24752.5 1
  159.100 5905946.5 319
  161.300 34653.5 2
  186.100 69307.0 4
  187.300 18504969.0 999
  196.900 24752.5 1
  205.100 564357.0 30
  215.100 1549506.5 84
  233.100 94059.5 5
//