MassBank Record: MSBNK-Kazusa-KZ000138
ACCESSION: MSBNK-Kazusa-KZ000138
RECORD_TITLE: Glutaric acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05033_P000045
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: KEGG
C00489
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 696.212 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-1920000000-4ade63738a1c00460a63
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
83 3 3
84 4 4
85 72 72
86 10 10
87 12 12
88 30 30
89 20 20
90 3 3
91 3 3
92 3 3
93 24 24
94 2 2
95 14 14
96 4 4
97 216 216
98 17 17
99 29 29
100 5 5
101 51 51
102 7 7
103 12 12
104 2 2
105 5 5
108 1 1
109 1 1
111 4 4
113 13 13
114 2 2
115 27 27
116 148 148
117 69 69
118 11 11
119 7 7
120 1 1
121 1 1
123 17 17
124 2 2
125 1 1
127 14 14
128 4 4
129 183 183
130 86 86
131 37 37
132 10 10
133 52 52
134 7 7
135 5 5
142 3 3
143 18 18
144 3 3
145 21 21
146 4 4
147 999 999
148 164 164
149 126 126
150 15 15
151 6 6
152 1 1
157 1 1
158 245 245
159 72 72
160 17 17
161 4 4
162 10 10
163 5 5
164 1 1
170 1 1
171 9 9
172 1 1
173 2 2
179 1 1
185 1 1
186 87 87
187 44 44
188 9 9
189 25 25
190 6 6
191 4 4
192 1 1
201 5 5
202 1 1
203 78 78
204 103 103
205 24 24
206 8 8
207 1 1
217 7 7
218 2 2
219 4 4
220 1 1
221 1 1
232 1 1
233 74 74
234 28 28
235 11 11
236 2 2
245 1 1
246 1 1
260 1 1
261 229 229
262 48 48
263 22 22
264 3 3
276 1 1
//
system version 2.2.6-SNAPSHOT