MassBank Record: MSBNK-Osaka_Univ-OUF00249
ACCESSION: MSBNK-Osaka_Univ-OUF00249
RECORD_TITLE: Glutaric acid; GC-EI-TOF; MS; n TMS; RT:499.994 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$NAME: Glutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H8O4
CH$EXACT_MASS: 132.04226
CH$SMILES: OC(=O)CCCC(O)=O
CH$IUPAC: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
CH$LINK: CAS
110-94-1
CH$LINK: CHEBI
17859 30921 35907
CH$LINK: CHEMSPIDER
723
CH$LINK: KEGG
C00489
CH$LINK: LIPIDMAPS
LMFA01170046
CH$LINK: PUBCHEM
CID:743
CH$LINK: INCHIKEY
JFCQEDHGNNZCLN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2021654
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$CHROMATOGRAPHY: RETENTION_INDEX 1398.566
AC$CHROMATOGRAPHY: RETENTION_TIME 499.994 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0002-1910000000-743df9571fee7baa3417
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
85 62 62
86 10 10
87 14 14
88 24 24
89 15 15
90 1 1
95 4 4
96 2 2
97 202 202
98 14 14
99 19 19
100 6 6
101 54 54
102 12 12
103 11 11
104 4 4
105 5 5
107 1 1
109 1 1
111 3 3
112 3 3
113 12 12
114 2 2
115 20 20
116 134 134
117 63 63
118 13 13
119 5 5
120 2 2
123 15 15
124 4 4
127 10 10
128 6 6
129 198 198
130 78 78
131 45 45
132 13 13
133 77 77
134 11 11
135 6 6
136 2 2
137 1 1
139 2 2
141 1 1
142 4 4
143 19 19
145 21 21
146 2 2
147 999 999
148 172 172
149 135 135
150 21 21
151 7 7
158 213 213
159 57 57
160 15 15
161 5 5
162 10 10
163 4 4
169 1 1
171 10 10
172 4 4
173 2 2
175 1 1
176 1 1
179 1 1
180 1 1
186 68 68
187 31 31
188 9 9
189 20 20
190 5 5
191 3 3
202 2 2
203 50 50
204 56 56
205 17 17
206 8 8
207 1 1
210 1 1
217 6 6
219 4 4
225 1 1
232 2 2
233 47 47
234 15 15
235 10 10
236 1 1
245 2 2
246 1 1
249 1 1
250 1 1
252 1 1
254 1 1
259 1 1
260 1 1
261 145 145
262 35 35
263 16 16
264 1 1
269 1 1
286 1 1
290 1 1
317 1 1
334 1 1
390 1 1
398 1 1
481 1 1
489 1 1
493 1 1
//
system version 2.2.8-SNAPSHOT