ACCESSION: MSBNK-Keio_Univ-KO003627
RECORD_TITLE: Nalidixic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0090000000-b3f65ce918413bce9fa8
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  102.000 19802.0 1
  105.100 29703.0 1
  114.100 19802.0 1
  115.400 24752.5 1
  119.100 153465.5 1
  120.900 69307.0 1
  122.800 59406.0 1
  125.000 24752.5 1
  128.100 54455.5 1
  132.700 29703.0 1
  134.800 74257.5 1
  137.400 39604.0 1
  138.900 99010.0 1
  142.900 34653.5 1
  144.300 113861.5 1
  152.800 54455.5 1
  157.400 64356.5 1
  162.800 14851.5 1
  165.100 108911.0 1
  169.100 29703.0 1
  171.400 24752.5 1
  173.300 64356.5 1
  175.000 2287131.0 22
  178.800 89109.0 1
  181.100 19802.0 1
  184.100 64356.5 1
  185.100 14851.5 1
  187.300 143564.5 1
  197.300 504951.0 5
  198.600 19802.0 1
  201.200 148515.0 1
  202.900 34653.5 1
  215.300 13534667.0 128
  216.200 1222773.5 12
  217.300 54455.5 1
  233.200 105514957.0 999
//