ACCESSION: MSBNK-Kazusa-KZ000167
RECORD_TITLE: Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:136
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_04971_P000038

CH$NAME: Nicotinic acid
CH$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: KEGG C00253
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 672.944 sec

MS$FOCUSED_ION: BASE_PEAK 136
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-053i-0900000000-f38b6609b45de8c74565
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  82 2 2
  83 9 9
  84 4 4
  85 2 2
  86 3 3
  90 34 34
  91 2 2
  92 4 4
  93 10 10
  94 8 8
  95 3 3
  96 1 1
  97 1 1
  99 1 1
  100 1 1
  104 2 2
  105 19 19
  106 730 730
  107 38 38
  108 6 6
  109 10 10
  110 4 4
  119 1 1
  120 10 10
  121 2 2
  122 8 8
  132 2 2
  134 7 7
  135 7 7
  136 999 999
  137 95 95
  138 14 14
  150 3 3
  151 1 1
  152 1 1
  154 1 1
  162 2 2
  164 3 3
  165 1 1
  174 1 1
  179 4 4
  180 987 987
  181 98 98
  182 16 16
  194 7 7
  195 28 28
  196 3 3
//