ACCESSION: MSBNK-RIKEN-PR010189
RECORD_TITLE: Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:78
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$NAME: Nicotinic acid
CH$NAME: Nicotinate
CH$NAME: Niacin
CH$NAME: 3-Pyridinecarboxylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₅NO₂
CH$EXACT_MASS: 123.03203
CH$SMILES: OC(=O)c(c1)cncc1
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
CH$LINK: CAS 59-67-6
CH$LINK: CHEBI 15940
CH$LINK: CHEMPDB NIO
CH$LINK: KEGG C00253
CH$LINK: NIKKAJI J2.809F
CH$LINK: PUBCHEM 3552
CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1020932

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$CHROMATOGRAPHY: RETENTION_INDEX 1294.7
AC$CHROMATOGRAPHY: RETENTION_TIME 345.667 sec

MS$FOCUSED_ION: BASE_PEAK 78
MS$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$SPLASH: splash10-057r-5900000000-00bf3662b5b9db533c0a
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  60 24 24
  61 29 29
  62 7 7
  63 10 10
  64 5 5
  65 16 16
  66 17 17
  67 18 18
  68 1 1
  69 5 5
  70 8 8
  71 6 6
  72 22 22
  73 127 127
  74 34 34
  75 125 125
  76 53 53
  77 124 124
  78 999 999
  79 93 93
  80 7 7
  81 8 8
  82 4 4
  83 14 14
  84 6 6
  85 4 4
  86 2 2
  89 1 1
  90 42 42
  91 4 4
  92 7 7
  93 14 14
  94 12 12
  95 5 5
  96 3 3
  97 1 1
  98 1 1
  99 1 1
  104 3 3
  105 54 54
  106 741 741
  107 58 58
  108 10 10
  109 13 13
  110 6 6
  111 1 1
  119 1 1
  120 16 16
  121 3 3
  122 14 14
  123 6 6
  124 1 1
  125 1 1
  132 2 2
  134 6 6
  135 6 6
  136 861 861
  137 117 117
  138 36 36
  139 3 3
  150 4 4
  151 2 2
  152 1 1
  153 1 1
  162 3 3
  163 1 1
  164 4 4
  165 1 1
  166 1 1
  179 4 4
  180 882 882
  181 130 130
  182 41 41
  183 4 4
  184 1 1
  194 7 7
  195 38 38
  196 6 6
  197 2 2
//