ACCESSION: MSBNK-Osaka_Univ-OUF00424
RECORD_TITLE: p-Hydroxybenzaldehyde; GC-EI-TOF; MS; n TMS; RT:551.844 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$NAME: p-Hydroxybenzaldehyde
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₆O₂
CH$EXACT_MASS: 122.03678
CH$SMILES: [H]C(=O)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
CH$LINK: CAS 123-08-0
CH$LINK: CHEBI 17597
CH$LINK: CHEMSPIDER 123
CH$LINK: KEGG C00633
CH$LINK: PUBCHEM CID:126
CH$LINK: INCHIKEY RGHHSNMVTDWUBI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8059552

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$CHROMATOGRAPHY: RETENTION_INDEX 1498.176
AC$CHROMATOGRAPHY: RETENTION_TIME 551.844 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00b9-1940000000-fa6b812457f26dce7720
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  85 42 42
  86 9 9
  87 9 9
  88 23 23
  89 182 182
  90 83 83
  91 276 276
  92 58 58
  93 53 53
  94 14 14
  95 51 51
  96 17 17
  97 10 10
  98 3 3
  99 13 13
  100 3 3
  101 6 6
  102 70 70
  103 31 31
  104 107 107
  105 53 53
  106 17 17
  107 35 35
  108 11 11
  109 26 26
  110 5 5
  111 4 4
  114 3 3
  115 5 5
  116 38 38
  117 17 17
  118 15 15
  119 36 36
  120 84 84
  121 86 86
  122 19 19
  123 24 24
  124 4 4
  125 2 2
  130 4 4
  131 9 9
  132 9 9
  133 22 22
  134 18 18
  135 317 317
  136 54 54
  137 26 26
  138 3 3
  139 2 2
  145 5 5
  146 34 34
  147 32 32
  148 31 31
  149 145 145
  150 267 267
  151 94 94
  152 20 20
  153 5 5
  158 2 2
  159 2 2
  160 40 40
  161 18 18
  162 32 32
  163 23 23
  164 11 11
  165 49 49
  166 32 32
  167 7 7
  168 1 1
  172 1 1
  174 8 8
  175 4 4
  176 719 719
  177 649 649
  178 175 175
  179 42 42
  180 7 7
  181 27 27
  182 5 5
  183 1 1
  188 1 1
  189 2 2
  190 18 18
  191 43 43
  192 135 135
  193 49 49
  194 16 16
  195 4 4
  196 2 2
  197 1 1
  198 1 1
  199 1 1
  200 1 1
  201 1 1
  206 1 1
  207 2 2
  208 619 619
  209 142 142
  210 37 37
  211 5 5
  214 1 1
  215 1 1
  216 1 1
  217 1 1
  218 1 1
  219 1 1
  222 2 2
  223 999 999
  224 182 182
  225 54 54
  226 6 6
//