ACCESSION: MSBNK-Osaka_Univ-OUF00050
RECORD_TITLE: 3-HydroxyBenzoic acid; GC-EI-TOF; MS; n TMS; RT:584.461 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$NAME: 3-HydroxyBenzoate
CH$NAME: 3-HydroxyBenzoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₆N₂O₂
CH$EXACT_MASS: 138.04293
CH$SMILES: Nc(c1)ncc(c1)C(O)=O
CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
CH$LINK: CAS 99-06-9
CH$LINK: CHEMSPIDER 17469
CH$LINK: PUBCHEM CID:18496
CH$LINK: INCHIKEY ZCIFWRHIEBXBOY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6062882

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$CHROMATOGRAPHY: RETENTION_INDEX 1565.028
AC$CHROMATOGRAPHY: RETENTION_TIME 584.461 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-01bc-2890000000-710aaf1b8bc4ed09d6d4
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  85 24 24
  86 4 4
  87 21 21
  88 8 8
  89 105 105
  90 45 45
  91 326 326
  92 129 129
  93 51 51
  94 6 6
  95 46 46
  96 20 20
  97 24 24
  98 18 18
  99 9 9
  100 1 1
  101 6 6
  102 9 9
  103 64 64
  104 67 67
  105 109 109
  106 20 20
  107 39 39
  108 7 7
  109 18 18
  110 3 3
  111 30 30
  112 28 28
  113 8 8
  114 1 1
  115 33 33
  116 6 6
  117 26 26
  118 22 22
  119 67 67
  120 32 32
  121 59 59
  122 57 57
  123 23 23
  124 5 5
  125 9 9
  126 219 219
  127 34 34
  128 2 2
  129 4 4
  130 1 1
  131 32 32
  132 9 9
  133 136 136
  134 26 26
  135 159 159
  136 30 30
  137 27 27
  138 4 4
  139 3 3
  141 1 1
  143 5 5
  144 1 1
  145 11 11
  146 3 3
  147 137 137
  148 33 33
  149 190 190
  150 46 46
  151 113 113
  152 18 18
  153 6 6
  154 1 1
  155 1 1
  157 4 4
  158 1 1
  159 1 1
  161 6 6
  162 4 4
  163 30 30
  164 14 14
  165 119 119
  166 59 59
  167 18 18
  168 4 4
  169 1 1
  175 2 2
  176 1 1
  177 53 53
  178 12 12
  179 39 39
  180 13 13
  181 22 22
  182 5 5
  183 2 2
  184 1 1
  190 1 1
  191 18 18
  192 8 8
  193 561 561
  194 136 136
  195 60 60
  196 13 13
  197 4 4
  198 1 1
  205 2 2
  206 1 1
  207 67 67
  208 31 31
  209 24 24
  210 6 6
  211 1 1
  219 2 2
  220 1 1
  221 9 9
  222 5 5
  223 739 739
  224 215 215
  225 140 140
  226 32 32
  227 9 9
  228 1 1
  237 4 4
  238 3 3
  239 2 2
  240 2 2
  241 1 1
  242 2 2
  243 1 1
  244 1 1
  245 1 1
  246 1 1
  247 2 2
  248 2 2
  249 3 3
  250 3 3
  251 9 9
  252 6 6
  253 3 3
  254 2 2
  255 2 2
  256 1 1
  257 1 1
  265 6 6
  266 8 8
  267 999 999
  268 368 368
  269 133 133
  270 29 29
  271 5 5
  272 1 1
  273 2 2
  274 2 2
  275 2 2
  276 1 1
  277 1 1
  278 1 1
  281 15 15
  282 346 346
  283 121 121
  284 45 45
  285 10 10
  286 1 1
//