ACCESSION: MSBNK-Keio_Univ-KO003628
RECORD_TITLE: Nalidixic 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 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 20 V

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

PK$SPLASH: splash10-014i-0090000000-0ff01a82dbce74faefc6
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  68.800 9901.0 1
  71.200 44554.5 1
  72.900 9901.0 1
  85.800 54455.5 1
  89.000 49505.0 1
  97.500 49505.0 1
  98.800 123762.5 2
  100.600 34653.5 1
  101.300 29703.0 1
  103.200 59406.0 1
  105.000 29703.0 1
  106.900 19802.0 1
  109.100 34653.5 1
  110.300 34653.5 1
  111.300 59406.0 1
  113.200 84158.5 1
  114.500 34653.5 1
  116.800 54455.5 1
  119.000 39604.0 1
  120.900 44554.5 1
  126.800 69307.0 1
  127.800 178218.0 3
  131.900 252475.5 4
  138.900 64356.5 1
  141.400 19802.0 1
  142.700 39604.0 1
  143.400 29703.0 1
  144.100 762377.0 12
  156.500 34653.5 1
  159.000 49505.0 1
  159.800 89109.0 1
  169.300 44554.5 1
  175.500 282178.5 4
  187.100 1336635.0 21
  205.100 103960.5 2
  215.300 64935708.5 999
  216.300 79208.0 1
  233.300 11500011.5 177
//