ACCESSION: MSBNK-Osaka_Univ-OUF00127
RECORD_TITLE: Benzoic acid; GC-EI-TOF; MS; n TMS; RT:415.493 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$NAME: Benzoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₆O₂
CH$EXACT_MASS: 122.03678
CH$SMILES: OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
CH$LINK: CAS 65-85-0
CH$LINK: CHEBI 16150 30746
CH$LINK: CHEMSPIDER 238
CH$LINK: KEGG C00180 C03096 C13403 D00038 D00675 D02409 D02294 D02277
CH$LINK: PUBCHEM CID:243
CH$LINK: INCHIKEY WPYMKLBDIGXBTP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6020143

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$CHROMATOGRAPHY: RETENTION_INDEX 1250.749
AC$CHROMATOGRAPHY: RETENTION_TIME 415.493 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a70-0900000000-5284a0c1c77a1979e1f4
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  85 3 3
  89 4 4
  90 9 9
  91 15 15
  92 4 4
  93 6 6
  94 1 1
  95 3 3
  96 1 1
  103 5 5
  104 10 10
  105 999 999
  106 79 79
  107 12 12
  108 1 1
  109 2 2
  117 1 1
  118 1 1
  119 13 13
  120 4 4
  121 15 15
  122 7 7
  123 1 1
  131 1 1
  133 3 3
  134 9 9
  135 674 674
  136 95 95
  137 29 29
  138 2 2
  149 6 6
  150 2 2
  151 1 1
  161 1 1
  163 4 4
  164 3 3
  165 1 1
  175 1 1
  178 5 5
  179 837 837
  180 128 128
  181 40 40
  182 4 4
  193 16 16
  194 75 75
  195 12 12
  196 3 3
//