ACCESSION: MSBNK-Osaka_Univ-OUF00425
RECORD_TITLE: 4-Hydroxybenzoic acid; GC-EI-TOF; MS; n TMS; RT:614.443 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$NAME: p-Hydroxybenzoic acid
CH$NAME: 4-Hydroxybenzoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₆O₃
CH$EXACT_MASS: 138.03169
CH$SMILES: Oc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: CAS 99-96-7
CH$LINK: CHEBI 17879 30763
CH$LINK: CHEMSPIDER 132
CH$LINK: KEGG C00156
CH$LINK: PUBCHEM CID:135
CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3026647

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$CHROMATOGRAPHY: RETENTION_INDEX 1628.183
AC$CHROMATOGRAPHY: RETENTION_TIME 614.443 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00xu-2890000000-dd5367ba838ccd5b29d8
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  85 47 47
  86 5 5
  87 11 11
  88 6 6
  89 142 142
  90 61 61
  91 218 218
  92 108 108
  93 51 51
  94 7 7
  95 40 40
  96 22 22
  97 18 18
  98 8 8
  99 11 11
  100 2 2
  101 5 5
  102 5 5
  103 73 73
  104 95 95
  105 91 91
  106 15 15
  107 34 34
  108 6 6
  109 21 21
  110 4 4
  111 33 33
  112 7 7
  113 4 4
  115 21 21
  116 4 4
  117 23 23
  118 35 35
  119 60 60
  120 36 36
  121 70 70
  122 39 39
  123 22 22
  124 4 4
  125 7 7
  126 279 279
  127 30 30
  128 1 1
  129 3 3
  130 1 1
  131 29 29
  132 7 7
  133 93 93
  134 23 23
  135 151 151
  136 24 24
  137 19 19
  138 3 3
  139 2 2
  141 2 2
  143 5 5
  144 1 1
  145 10 10
  146 3 3
  147 84 84
  148 24 24
  149 106 106
  150 34 34
  151 116 116
  152 18 18
  153 7 7
  154 1 1
  155 1 1
  157 3 3
  158 1 1
  159 1 1
  161 5 5
  162 3 3
  163 24 24
  164 9 9
  165 21 21
  166 17 17
  167 7 7
  168 1 1
  175 2 2
  176 1 1
  177 18 18
  178 7 7
  179 105 105
  180 20 20
  181 17 17
  182 3 3
  183 1 1
  189 1 1
  191 26 26
  192 12 12
  193 725 725
  194 142 142
  195 63 63
  196 10 10
  197 3 3
  205 1 1
  206 2 2
  207 75 75
  208 19 19
  209 15 15
  210 6 6
  211 1 1
  221 12 12
  222 9 9
  223 999 999
  224 257 257
  225 104 104
  226 19 19
  227 4 4
  228 1 1
  237 12 12
  238 4 4
  239 3 3
  240 1 1
  241 1 1
  242 1 1
  243 1 1
  244 1 1
  245 1 1
  246 2 2
  247 1 1
  248 2 2
  249 2 2
  250 1 1
  251 5 5
  252 3 3
  253 3 3
  254 2 2
  255 2 2
  256 1 1
  265 3 3
  266 7 7
  267 892 892
  268 234 234
  269 93 93
  270 17 17
  271 3 3
  272 1 1
  273 2 2
  274 1 1
  275 1 1
  276 1 1
  277 1 1
  278 1 1
  281 25 25
  282 213 213
  283 58 58
  284 22 22
  285 4 4
//