MassBank Record: MSBNK-Osaka_Univ-OUF00069
ACCESSION: MSBNK-Osaka_Univ-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
//
system version 2.2.8-SNAPSHOT