ACCESSION: MSBNK-Keio_Univ-KO009130
RECORD_TITLE: Nalidixic acid; LC-ESI-IT; MS2; m/z: 233; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.80

MS$FOCUSED_ION: PRECURSOR_M/Z 233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0290000000-db7256d80ff333bc00bf
PK$ANNOTATION: m/z struct. num formula mass
  159.0 1 1 C9H7N2O 159.05584
  187.1 1 1 C10H7N2O2 187.05075
  205.1 1 1 C10H9N2O3 205.06132
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  80.9 1.50 3
  83.0 6.19 13
  91.1 3.06 7
  93.9 1.06 2
  94.9 1.81 4
  96.0 1.75 4
  104.0 7.93 17
  115.9 2.88 6
  117.0 0.81 2
  128.1 1.69 4
  131.1 4.93 11
  133.1 11.55 25
  137.1 0.94 2
  145.1 8.49 18
  149.1 2.56 5
  149.9 1.00 2
  152.9 2.00 4
  154.9 1.31 3
  159.0 15.49 33
  169.3 7.75 17
  172.9 3.56 8
  174.1 7.87 17
  175.1 7.37 16
  176.0 2.75 6
  177.1 7.99 17
  179.1 4.74 10
  182.1 1.75 4
  184.1 2.24 5
  186.0 3.50 7
  187.1 144.96 310
  188.1 25.36 54
  190.2 2.43 5
  191.1 12.24 26
  192.9 1.94 4
  205.1 467.73 999
  206.1 45.18 96
  207.0 5.06 11
  212.4 1.81 4
  214.9 14.25 30
  233.1 212.26 453
  234.1 9.48 20
  235.0 9.88 21
  254.0 5.25 11
  255.3 6.50 14
  257.1 11.50 25
  260.2 30.74 66
  261.2 6.06 13
  261.9 3.13 7
  275.1 6.25 13
  277.0 14.99 32
  278.0 49.34 105
  278.9 3.81 8
//