ACCESSION: MSBNK-Osaka_Univ-OUF00390
RECORD_TITLE: Nicotinic acid; GC-EI-TOF; MS; n TMS; RT:443.793 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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: CHEBI 15940
CH$LINK: CHEMSPIDER 913
CH$LINK: KEGG C00253 D00049
CH$LINK: PUBCHEM CID:938
CH$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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1297.837
AC$CHROMATOGRAPHY: RETENTION_TIME 443.793 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0540-0900000000-4f55c81a6cd42f1b961d
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  85 4 4
  86 3 3
  87 1 1
  90 53 53
  91 6 6
  92 7 7
  93 15 15
  94 12 12
  95 5 5
  96 3 3
  97 1 1
  99 1 1
  104 3 3
  105 32 32
  106 782 782
  107 61 61
  108 10 10
  109 14 14
  110 6 6
  119 1 1
  120 19 19
  121 3 3
  122 19 19
  123 8 8
  124 2 2
  132 2 2
  134 8 8
  135 8 8
  136 910 910
  137 125 125
  138 39 39
  139 3 3
  150 6 6
  151 2 2
  152 1 1
  153 1 1
  162 5 5
  164 6 6
  165 2 2
  166 1 1
  179 6 6
  180 999 999
  181 148 148
  182 48 48
  183 4 4
  194 11 11
  195 45 45
  196 8 8
  197 1 1
//