MassBank Record: KO003631

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Nalidixic acid; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003631
RECORD_TITLE: Nalidixic acid; LC-ESI-QQ; MS2; CE:50 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$EXACT_MASS: 232.0847899999999981446308083832263946533203125
CH$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$LINK: COMPTOX DTXSID3020912
CH$LINK: INCHIKEY MHWLWQUZZRMNGJ-UHFFFAOYSA-N
CH$LINK: KEGG C05079
CH$LINK: NIKKAJI J2.039G
CH$LINK: PUBCHEM SID:7525

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 50 V

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

PK$SPLASH: splash10-0zgr-0900000000-a89fdf787950fb2d88c2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.900 44554.5 11
  64.900 39604.0 9
  70.900 44554.5 11
  77.300 475248.0 114
  78.000 168317.0 40
  78.400 29703.0 7
  89.700 24752.5 6
  90.900 24752.5 6
  92.200 99010.0 24
  99.200 39604.0 9
  103.000 29703.0 7
  104.100 4178222.0 999
  105.400 198020.0 47
  116.200 49505.0 12
  117.100 74257.5 18
  120.300 39604.0 9
  127.400 24752.5 6
  131.000 3727726.5 891
  132.000 44554.5 11
  142.900 430693.5 103
  144.100 69307.0 17
  159.100 2712874.0 649
  159.600 24752.5 6
  186.500 84158.5 20
  187.200 2173269.5 520
//