MassBank Record: MSBNK-Osaka_Univ-OUF00067
ACCESSION: MSBNK-Osaka_Univ-OUF00067
RECORD_TITLE: 4-Hydroxyphenylacetic acid; GC-EI-TOF; MS; n TMS; RT:619.344 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$NAME: 4-Hydroxyphenylacetic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
CH$LINK: CAS
156-38-7
CH$LINK: CHEBI
18101
CH$LINK: CHEMSPIDER
124
CH$LINK: KEGG
C00642
CH$LINK: PUBCHEM
CID:127
CH$LINK: INCHIKEY
XQXPVVBIMDBYFF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5059745
AC$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 1638.849
AC$CHROMATOGRAPHY: RETENTION_TIME 619.344 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-03fs-1930000000-80c21819072fb01958dc
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
85 35 35
86 7 7
87 22 22
88 16 16
89 267 267
90 151 151
91 100 100
92 14 14
93 22 22
94 2 2
95 23 23
96 4 4
97 10 10
98 2 2
99 11 11
100 1 1
101 11 11
102 20 20
103 88 88
104 63 63
105 119 119
106 22 22
107 43 43
108 6 6
109 18 18
110 3 3
111 9 9
112 1 1
113 3 3
115 24 24
116 10 10
117 120 120
118 25 25
119 43 43
120 8 8
121 35 35
122 6 6
123 14 14
125 3 3
126 2 2
128 2 2
129 2 2
130 3 3
131 45 45
132 10 10
133 227 227
134 40 40
135 152 152
136 24 24
137 31 31
138 4 4
139 2 2
141 1 1
143 9 9
144 2 2
145 32 32
146 10 10
147 323 323
148 74 74
149 318 318
150 52 52
151 26 26
152 4 4
153 2 2
154 2 2
155 1 1
156 2 2
157 2 2
158 2 2
159 6 6
160 3 3
161 90 90
162 27 27
163 288 288
164 785 785
165 144 144
166 38 38
167 6 6
168 1 1
169 1 1
173 1 1
175 11 11
176 7 7
177 122 122
178 37 37
179 999 999
180 169 169
181 51 51
182 6 6
183 2 2
189 2 2
190 2 2
191 117 117
192 21 21
193 30 30
194 7 7
195 9 9
196 2 2
199 1 1
203 1 1
204 1 1
205 3 3
206 23 23
207 13 13
208 19 19
209 30 30
210 9 9
211 6 6
212 1 1
217 1 1
219 4 4
220 1 1
221 9 9
222 3 3
223 7 7
224 7 7
225 46 46
226 17 17
227 7 7
228 1 1
229 1 1
231 1 1
233 1 1
235 5 5
236 5 5
237 34 34
238 12 12
239 5 5
240 1 1
242 1 1
245 1 1
246 1 1
249 4 4
250 1 1
251 6 6
252 408 408
253 162 162
254 68 68
255 19 19
256 4 4
265 17 17
266 6 6
267 6 6
268 2 2
269 1 1
271 1 1
273 1 1
274 1 1
278 1 1
279 3 3
280 7 7
281 275 275
282 73 73
283 29 29
284 6 6
285 1 1
286 2 2
294 1 1
295 6 6
296 294 294
297 83 83
298 32 32
299 8 8
300 2 2
301 1 1
324 1 1
429 1 1
//
system version 2.2.8-SNAPSHOT