ACCESSION: MSBNK-Osaka_Univ-OUF00085
RECORD_TITLE: 6-Hydroxynicotinic acid; GC-EI-TOF; MS; n TMS; RT:588.095 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$NAME: 6-Hydroxynicotinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₅NO₃
CH$EXACT_MASS: 139.02694
CH$SMILES: O=C(C=1)NC=C(C1)C(O)=O
CH$IUPAC: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
CH$LINK: CAS 5006-66-6
CH$LINK: CHEBI 16168
CH$LINK: CHEMSPIDER 65756
CH$LINK: KEGG C01020
CH$LINK: PUBCHEM CID:72924
CH$LINK: INCHIKEY BLHCMGRVFXRYRN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0057754

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$CHROMATOGRAPHY: RETENTION_INDEX 1572.489
AC$CHROMATOGRAPHY: RETENTION_TIME 588.095 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-1690000000-133fa3cce9e59e8b53a9
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  85 36 36
  86 32 32
  87 13 13
  88 4 4
  89 8 8
  90 11 11
  91 25 25
  92 16 16
  93 25 25
  94 39 39
  95 120 120
  96 34 34
  97 23 23
  98 11 11
  99 21 21
  100 48 48
  101 9 9
  102 19 19
  103 23 23
  104 8 8
  105 17 17
  106 15 15
  107 8 8
  108 31 31
  109 37 37
  110 23 23
  111 9 9
  112 11 11
  113 10 10
  114 2 2
  115 23 23
  116 5 5
  117 15 15
  118 5 5
  119 25 25
  120 19 19
  121 16 16
  122 65 65
  123 50 50
  124 26 26
  125 12 12
  126 10 10
  127 43 43
  128 8 8
  129 4 4
  130 2 2
  131 40 40
  132 9 9
  133 59 59
  134 20 20
  135 13 13
  136 71 71
  137 14 14
  138 8 8
  139 3 3
  140 2 2
  141 2 2
  142 4 4
  143 7 7
  144 5 5
  145 1 1
  146 1 1
  147 79 79
  148 16 16
  149 13 13
  150 66 66
  151 51 51
  152 90 90
  153 15 15
  154 6 6
  155 2 2
  156 1 1
  157 4 4
  158 12 12
  159 2 2
  160 1 1
  162 2 2
  164 15 15
  165 34 34
  166 20 20
  167 7 7
  168 3 3
  169 3 3
  170 4 4
  171 1 1
  178 5 5
  179 3 3
  180 37 37
  181 7 7
  182 10 10
  183 2 2
  184 5 5
  185 1 1
  192 5 5
  193 6 6
  194 147 147
  195 25 25
  196 102 102
  197 15 15
  198 8 8
  199 1 1
  206 1 1
  208 5 5
  209 9 9
  210 21 21
  211 4 4
  212 1 1
  222 4 4
  223 2 2
  224 170 170
  225 42 42
  226 18 18
  227 3 3
  228 1 1
  238 9 9
  239 4 4
  240 1 1
  252 8 8
  253 2 2
  254 4 4
  255 1 1
  265 1 1
  266 6 6
  267 14 14
  268 999 999
  269 245 245
  270 103 103
  271 17 17
  272 3 3
  280 1 1
  281 7 7
  282 237 237
  283 175 175
  284 54 54
  285 16 16
  286 2 2
//