MassBank Record: MSBNK-Kazusa-KZ000059
ACCESSION: MSBNK-Kazusa-KZ000059
RECORD_TITLE: Mesaconic 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_01593_P000092
CH$NAME: Mesaconic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H6O4
CH$EXACT_MASS: 130.02661
CH$SMILES: OC(=O)C=C(C)C(O)=O
CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
CH$LINK: CAS
498-24-8
CH$LINK: KEGG
C01732
CH$LINK: INCHIKEY
HNEGQIOMVPPMNR-NSCUHMNNSA-N
CH$LINK: COMPTOX
DTXSID10883407
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 1465.4
AC$CHROMATOGRAPHY: RETENTION_TIME 674.862 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-1910000000-7b5cb889d8459c0edd01
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
82 19 19
83 77 77
84 13 13
85 20 20
86 7 7
87 11 11
88 2 2
89 10 10
90 1 1
91 1 1
92 2 2
94 2 2
95 14 14
96 14 14
97 209 209
98 64 64
99 49 49
100 11 11
101 8 8
102 5 5
103 12 12
104 2 2
105 6 6
106 1 1
107 1 1
109 1 1
111 7 7
112 44 44
113 23 23
114 5 5
115 16 16
116 4 4
117 27 27
118 4 4
119 8 8
120 1 1
121 1 1
122 49 49
123 7 7
125 7 7
126 2 2
127 15 15
128 2 2
129 3 3
130 1 1
131 19 19
132 6 6
133 73 73
134 12 12
135 9 9
136 1 1
139 1 1
140 17 17
141 87 87
142 25 25
143 14 14
144 2 2
145 3 3
146 1 1
147 999 999
148 191 191
149 136 136
150 17 17
151 6 6
152 1 1
154 3 3
155 5 5
156 24 24
157 39 39
158 7 7
159 4 4
163 6 6
164 1 1
169 29 29
170 6 6
171 12 12
172 3 3
173 3 3
174 4 4
175 1 1
183 1 1
184 512 512
185 95 95
186 34 34
187 8 8
188 1 1
199 4 4
200 1 1
201 1 1
213 1 1
215 6 6
216 2 2
217 1 1
229 3 3
230 1 1
231 19 19
232 7 7
233 3 3
258 6 6
259 298 298
260 78 78
261 38 38
262 6 6
263 1 1
274 2 2
//
system version 2.2.6-SNAPSHOT