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MassBank Record: OUF00069

4-Methylbenzoic acid; GC-EI-TOF; MS; n TMS; RT:483.949 sec

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: OUF00069
RECORD_TITLE: 4-Methylbenzoic acid; GC-EI-TOF; MS; n TMS; RT:483.949 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$NAME: 4-Methyl Benzoic acid
CH$NAME: 4-Methylbenzoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H8O2
CH$EXACT_MASS: 136.05243
CH$SMILES: Cc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: CAS 99-94-5
CH$LINK: CHEBI 28856 36635
CH$LINK: CHEMSPIDER 7190
CH$LINK: KEGG C01454
CH$LINK: PUBCHEM CID:7470
CH$LINK: INCHIKEY LPNBBFKOUUSUDB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6021618

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$CHROMATOGRAPHY: RETENTION_INDEX 1369.760
AC$CHROMATOGRAPHY: RETENTION_TIME 483.949 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kf-2900000000-bccf8bdab0f6ffbc97b6
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  85 4 4
  86 5 5
  87 6 6
  88 4 4
  89 122 122
  90 91 91
  91 620 620
  92 52 52
  93 9 9
  94 1 1
  95 3 3
  96 34 34
  97 9 9
  99 1 1
  102 1 1
  103 6 6
  104 5 5
  105 13 13
  106 2 2
  107 5 5
  109 2 2
  115 1 1
  117 5 5
  118 30 30
  119 999 999
  120 89 89
  121 18 18
  122 3 3
  123 1 1
  131 4 4
  132 1 1
  133 12 12
  134 3 3
  135 9 9
  136 3 3
  137 1 1
  145 5 5
  146 1 1
  147 5 5
  148 15 15
  149 772 772
  150 120 120
  151 34 34
  152 3 3
  163 3 3
  164 1 1
  165 1 1
  175 1 1
  176 1 1
  177 3 3
  178 2 2
  179 2 2
  192 10 10
  193 822 822
  194 142 142
  195 41 41
  196 4 4
  207 11 11
  208 89 89
  209 16 16
  210 4 4
//

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