ACCESSION: MSBNK-Kazusa-KZ000178
RECORD_TITLE: 4-Hydroxybenzoic acid; GC-EI-TOF; MS; 2 TMS; BP:267
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_01725_P000137

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: KEGG C00156
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1742.3
AC$CHROMATOGRAPHY: RETENTION_TIME 814.513 sec

MS$FOCUSED_ION: BASE_PEAK 267
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-01b9-0490000000-89473836b0071542185e
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  82 3 3
  83 11 11
  84 4 4
  85 10 10
  87 4 4
  88 1 1
  89 41 41
  90 15 15
  91 68 68
  92 32 32
  93 15 15
  94 2 2
  95 14 14
  96 6 6
  97 6 6
  98 2 2
  99 2 2
  101 2 2
  102 3 3
  103 26 26
  104 34 34
  105 38 38
  106 4 4
  107 15 15
  108 2 2
  109 8 8
  110 1 1
  111 10 10
  115 11 11
  116 1 1
  117 10 10
  118 12 12
  119 21 21
  120 12 12
  121 24 24
  122 17 17
  123 9 9
  125 1 1
  126 53 53
  129 1 1
  131 11 11
  132 1 1
  133 36 36
  134 7 7
  135 60 60
  136 6 6
  137 6 6
  143 1 1
  145 3 3
  147 27 27
  148 5 5
  149 34 34
  150 8 8
  151 62 62
  152 1 1
  153 1 1
  157 1 1
  161 1 1
  163 7 7
  164 2 2
  165 7 7
  166 7 7
  167 1 1
  176 2 2
  177 6 6
  178 1 1
  179 44 44
  180 5 5
  181 5 5
  191 10 10
  192 4 4
  193 312 312
  194 42 42
  195 13 13
  196 1 1
  207 31 31
  208 6 6
  209 4 4
  221 8 8
  222 7 7
  223 780 780
  224 125 125
  225 38 38
  226 3 3
  237 3 3
  238 1 1
  239 1 1
  240 1 1
  241 1 1
  242 1 1
  243 1 1
  244 1 1
  245 1 1
  246 1 1
  247 1 1
  248 1 1
  249 1 1
  250 1 1
  251 2 2
  252 1 1
  253 1 1
  254 1 1
  265 3 3
  266 13 13
  267 999 999
  268 180 180
  269 49 49
  270 3 3
  273 1 1
  282 37 37
  283 1 1
//