MassBank Record: MSBNK-Osaka_Univ-OUF00264
ACCESSION: MSBNK-Osaka_Univ-OUF00264
RECORD_TITLE: Hippuric acid; GC-EI-TOF; MS; n TMS; RT:693.329 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$NAME: Hippurate
CH$NAME: Hippuric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H9NO3
CH$EXACT_MASS: 179.05824
CH$SMILES: OC(=O)CNC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
CH$LINK: CAS
495-69-2
CH$LINK: CHEBI
18089
CH$LINK: CHEMSPIDER
451
CH$LINK: KEGG
C01586 D00855
CH$LINK: PUBCHEM
CID:464
CH$LINK: INCHIKEY
QIAFMBKCNZACKA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9046073
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$CHROMATOGRAPHY: RETENTION_INDEX 1805.509
AC$CHROMATOGRAPHY: RETENTION_TIME 693.329 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0a4i-2910000000-fac0a1c19c9209e1daf5
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
85 3 3
86 21 21
87 8 8
88 8 8
89 36 36
90 22 22
91 321 321
92 27 27
93 4 4
95 1 1
96 1 1
99 1 1
100 12 12
101 11 11
102 6 6
103 30 30
104 25 25
105 999 999
106 82 82
107 8 8
114 1 1
115 6 6
116 49 49
117 76 76
118 12 12
119 9 9
120 1 1
121 6 6
129 1 1
130 8 8
131 12 12
132 7 7
133 34 34
134 8 8
135 13 13
136 1 1
137 1 1
143 1 1
144 10 10
145 2 2
146 10 10
147 91 91
148 19 19
149 16 16
150 2 2
151 1 1
158 1 1
159 1 1
160 1 1
161 6 6
162 10 10
163 17 17
164 3 3
165 1 1
174 8 8
175 2 2
176 3 3
177 18 18
178 41 41
179 9 9
180 2 2
189 1 1
190 29 29
191 6 6
192 23 23
193 4 4
194 1 1
204 32 32
205 18 18
206 176 176
207 34 34
208 10 10
209 1 1
218 9 9
219 1 1
220 1 1
232 1 1
233 35 35
234 8 8
235 2 2
236 4 4
237 1 1
264 3 3
265 1 1
278 8 8
279 2 2
280 24 24
281 11 11
282 3 3
283 1 1
306 1 1
308 29 29
309 9 9
310 3 3
322 13 13
323 17 17
324 5 5
325 2 2
//
system version 2.2.8-SNAPSHOT