MassBank Record: MSBNK-Osaka_Univ-OUF00423
ACCESSION: MSBNK-Osaka_Univ-OUF00423
RECORD_TITLE: Phthalic acid; GC-EI-TOF; MS; n TMS; RT:643.857 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$NAME: Phthalic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H6O4
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c1)c(ccc1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: CAS
88-99-3
CH$LINK: CHEMSPIDER
494478
CH$LINK: PUBCHEM 568761
CH$LINK: INCHIKEY
XNGIFLGASWRNHJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8021484
AC$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 1692.196
AC$CHROMATOGRAPHY: RETENTION_TIME 643.857 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0002-0910000000-13ae6bbb9f0d5dcc636c
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
85 9 9
86 1 1
87 7 7
88 2 2
89 26 26
90 13 13
91 41 41
92 7 7
93 20 20
94 2 2
95 4 4
96 3 3
97 2 2
101 6 6
102 4 4
103 28 28
104 44 44
105 61 61
106 6 6
107 4 4
108 1 1
109 1 1
110 1 1
111 2 2
112 1 1
113 1 1
115 12 12
116 3 3
117 10 10
118 9 9
119 66 66
120 10 10
121 8 8
122 1 1
125 1 1
126 15 15
127 3 3
129 3 3
131 27 27
132 7 7
133 42 42
134 8 8
135 54 54
136 7 7
137 4 4
140 48 48
141 5 5
145 2 2
146 1 1
147 999 999
148 163 163
149 86 86
150 9 9
151 3 3
161 5 5
162 2 2
163 46 46
164 6 6
165 3 3
175 1 1
176 5 5
177 2 2
178 3 3
179 4 4
180 1 1
181 2 2
192 4 4
193 21 21
194 4 4
195 2 2
205 1 1
207 2 2
209 1 1
219 15 15
220 32 32
221 46 46
222 9 9
223 4 4
265 6 6
266 2 2
267 1 1
294 1 1
295 71 71
296 18 18
297 7 7
298 1 1
310 8 8
311 2 2
//