ACCESSION: MSBNK-Kazusa-KZ000040
RECORD_TITLE: Isonicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:180
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01543_P000022

CH$NAME: Isonicotinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₅NO₂
CH$EXACT_MASS: 123.03203
CH$SMILES: OC(=O)c(c1)ccnc1
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
CH$LINK: CAS 55-22-1
CH$LINK: KEGG C07446
CH$LINK: INCHIKEY TWBYWOBDOCUKOW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020757

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1427.2
AC$CHROMATOGRAPHY: RETENTION_TIME 649.663 sec

MS$FOCUSED_ION: BASE_PEAK 180
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-053r-0900000000-0e8b37e56297b7672e67
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  82 3 3
  83 21 21
  84 6 6
  85 3 3
  86 2 2
  89 1 1
  90 52 52
  91 4 4
  92 4 4
  93 9 9
  94 6 6
  95 4 4
  96 3 3
  97 1 1
  99 2 2
  104 1 1
  105 16 16
  106 646 646
  107 50 50
  108 7 7
  109 10 10
  110 9 9
  111 1 1
  119 2 2
  120 10 10
  121 2 2
  122 9 9
  123 6 6
  124 1 1
  132 1 1
  134 2 2
  135 3 3
  136 523 523
  137 72 72
  138 22 22
  139 2 2
  150 3 3
  151 2 2
  152 2 2
  153 1 1
  162 1 1
  164 3 3
  165 2 2
  166 1 1
  179 5 5
  180 999 999
  181 146 146
  182 46 46
  183 5 5
  184 1 1
  194 5 5
  195 33 33
  196 6 6
  197 1 1
//