MassBank Record: MSBNK-RIKEN-PR010158
ACCESSION: MSBNK-RIKEN-PR010158
RECORD_TITLE: Glutaric acid; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: Glutaric acid
CH$NAME: Pentanedioic acid
CH$NAME: Glutarate
CH$NAME: 1,3-Propanedicarboxylic 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$LINK: CHEBI
17859
CH$LINK: CHEMPDB GUA
CH$LINK: KEGG
C00489
CH$LINK: NIKKAJI
J40.077G
CH$LINK: PUBCHEM 3772
CH$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: RETENTION_INDEX 1394.6
AC$CHROMATOGRAPHY: RETENTION_TIME 376.468 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C11H24O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 276.12131
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00fs-9710000000-ba958e52b1424e5d4840
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
60 31 31
61 105 105
62 10 10
63 8 8
64 1 1
65 2 2
66 27 27
67 6 6
68 2 2
69 20 20
70 16 16
71 14 14
72 136 136
73 999 999
74 126 126
75 640 640
76 64 64
77 95 95
78 7 7
79 15 15
80 1 1
81 1 1
83 2 2
84 4 4
85 63 63
86 8 8
87 12 12
88 25 25
89 16 16
90 2 2
91 1 1
92 2 2
93 2 2
95 4 4
96 2 2
97 125 125
98 10 10
99 21 21
100 5 5
101 50 50
102 8 8
103 11 11
104 2 2
105 4 4
109 1 1
111 3 3
113 9 9
114 1 1
115 20 20
116 118 118
117 54 54
118 9 9
119 7 7
123 11 11
124 1 1
125 1 1
127 11 11
128 4 4
129 181 181
130 70 70
131 33 33
132 8 8
133 55 55
134 8 8
135 6 6
142 2 2
143 13 13
144 2 2
145 15 15
146 3 3
147 778 778
148 129 129
149 109 109
150 13 13
151 5 5
157 1 1
158 156 156
159 43 43
160 10 10
161 2 2
162 6 6
163 3 3
164 1 1
171 5 5
173 1 1
186 49 49
187 21 21
188 4 4
189 14 14
190 3 3
191 2 2
201 2 2
203 39 39
204 44 44
205 10 10
206 4 4
217 4 4
218 1 1
219 3 3
233 42 42
234 12 12
235 4 4
236 1 1
260 1 1
261 123 123
262 26 26
263 12 12
264 1 1
//
system version 2.2.8-SNAPSHOT