ACCESSION: MSBNK-Kazusa-KZ000147
RECORD_TITLE: Isonicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:106
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_05470_P000024

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 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 648.763 sec

MS$FOCUSED_ION: BASE_PEAK 106
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0540-0900000000-0673678e5fc7980445bd
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  82 1 1
  83 13 13
  84 3 3
  85 2 2
  86 1 1
  90 62 62
  91 3 3
  92 2 2
  93 6 6
  94 3 3
  95 2 2
  96 2 2
  97 1 1
  99 1 1
  105 4 4
  106 999 999
  107 72 72
  108 8 8
  109 9 9
  110 8 8
  111 1 1
  119 2 2
  120 10 10
  121 2 2
  122 8 8
  123 1 1
  134 3 3
  135 4 4
  136 851 851
  137 107 107
  138 25 25
  139 1 1
  150 3 3
  151 3 3
  152 2 2
  153 1 1
  162 1 1
  163 1 1
  164 4 4
  165 2 2
  166 2 2
  167 1 1
  179 4 4
  180 924 924
  181 127 127
  182 29 29
  183 1 1
  194 10 10
  195 75 75
  196 10 10
  197 2 2
//