MassBank Record: MSBNK-Osaka_Univ-OUF00062
ACCESSION: MSBNK-Osaka_Univ-OUF00062
RECORD_TITLE: DL-4-Hydroxy-3-methoxymandelic acid; GC-EI-TOF; MS; n TMS; RT:718.418 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$NAME: 4-Hydroxy-3-methoxymandelate
CH$NAME: DL-4-Hydroxy-3-methoxymandelic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H10O5
CH$EXACT_MASS: 198.05282
CH$SMILES: COc(c1)c(O)ccc1C(O)C(O)=O
CH$IUPAC: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
CH$LINK: CAS
55-10-7
CH$LINK: CHEBI
20106
CH$LINK: CHEMSPIDER
1207
CH$LINK: KEGG
C05584
CH$LINK: PUBCHEM
CID:1245
CH$LINK: INCHIKEY
CGQCWMIAEPEHNQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10861583
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$CHROMATOGRAPHY: RETENTION_INDEX 1865.964
AC$CHROMATOGRAPHY: RETENTION_TIME 718.418 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0002-0590000000-f3ed6e95e61c23e70bac
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
85 5 5
86 1 1
87 7 7
88 3 3
89 44 44
90 7 7
91 25 25
92 10 10
93 7 7
94 1 1
95 6 6
96 2 2
97 2 2
98 1 1
99 3 3
101 3 3
102 4 4
103 18 18
104 9 9
105 18 18
106 3 3
107 14 14
108 2 2
109 5 5
110 1 1
111 3 3
113 1 1
115 12 12
116 3 3
117 17 17
118 7 7
119 18 18
120 5 5
121 12 12
122 2 2
123 4 4
125 1 1
126 3 3
127 1 1
129 2 2
130 1 1
131 29 29
132 7 7
133 58 58
134 11 11
135 34 34
136 9 9
137 17 17
138 3 3
139 1 1
140 1 1
141 1 1
143 2 2
145 3 3
146 2 2
147 256 256
148 45 45
149 38 38
150 8 8
151 12 12
152 2 2
153 1 1
159 1 1
160 1 1
161 10 10
162 8 8
163 35 35
164 11 11
165 22 22
166 11 11
167 3 3
168 1 1
173 1 1
174 1 1
175 3 3
176 3 3
177 18 18
178 15 15
179 23 23
180 8 8
181 5 5
182 1 1
189 2 2
190 2 2
191 9 9
192 21 21
193 92 92
194 106 106
195 29 29
196 7 7
197 2 2
203 1 1
204 1 1
205 3 3
206 13 13
207 17 17
208 6 6
209 40 40
210 8 8
211 3 3
219 2 2
220 1 1
221 9 9
222 5 5
223 68 68
224 16 16
225 6 6
226 1 1
233 1 1
234 1 1
235 3 3
236 6 6
237 17 17
238 5 5
239 3 3
240 1 1
249 3 3
250 2 2
251 31 31
252 16 16
253 13 13
254 4 4
255 2 2
265 12 12
266 7 7
267 51 51
268 20 20
269 7 7
270 2 2
280 1 1
281 8 8
282 4 4
283 2 2
294 1 1
295 9 9
296 13 13
297 999 999
298 306 306
299 124 124
300 23 23
301 4 4
311 3 3
312 1 1
323 1 1
325 2 2
326 3 3
327 1 1
355 1 1
370 2 2
371 37 37
372 22 22
373 12 12
374 4 4
375 1 1
398 1 1
399 23 23
400 12 12
401 5 5
402 1 1
414 7 7
415 4 4
416 2 2
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