ACCESSION: MSBNK-RIKEN-PR010171
RECORD_TITLE: Isonicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:180
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

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: CHEBI 6032
CH$LINK: KEGG C07446
CH$LINK: NIKKAJI J4.559D
CH$LINK: PUBCHEM 9649
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1273.7
AC$CHROMATOGRAPHY: RETENTION_TIME 340.321 sec

MS$FOCUSED_ION: BASE_PEAK 180
MS$FOCUSED_ION: DERIVATIVE_FORM C9H13NO2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 195.07156
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0569-5900000000-26eb2a99def38d4a22c8
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  60 26 26
  61 33 33
  62 7 7
  63 9 9
  64 5 5
  65 13 13
  66 13 13
  67 14 14
  68 1 1
  69 4 4
  70 8 8
  71 5 5
  72 23 23
  73 179 179
  74 46 46
  75 123 123
  76 41 41
  77 69 69
  78 839 839
  79 79 79
  80 5 5
  81 5 5
  82 3 3
  83 21 21
  84 6 6
  85 3 3
  86 2 2
  87 1 1
  89 1 1
  90 53 53
  91 4 4
  92 6 6
  93 10 10
  94 8 8
  95 4 4
  96 4 4
  97 1 1
  99 2 2
  100 1 1
  104 1 1
  105 21 21
  106 710 710
  107 54 54
  108 7 7
  109 11 11
  110 9 9
  111 1 1
  119 2 2
  120 12 12
  121 2 2
  122 11 11
  123 6 6
  124 1 1
  132 1 1
  134 2 2
  135 3 3
  136 593 593
  137 79 79
  138 23 23
  139 1 1
  147 1 1
  150 3 3
  151 2 2
  152 2 2
  153 1 1
  162 1 1
  164 3 3
  165 1 1
  166 1 1
  179 4 4
  180 999 999
  181 145 145
  182 46 46
  183 4 4
  194 5 5
  195 43 43
  196 6 6
  197 2 2
//