MassBank Record: MSBNK-Kazusa-KZ000058
ACCESSION: MSBNK-Kazusa-KZ000058
RECORD_TITLE: Malonic 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_01589_P000077
CH$NAME: Malonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H4O4
CH$EXACT_MASS: 104.01096
CH$SMILES: OC(=O)CC(O)=O
CH$IUPAC: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
CH$LINK: CAS
141-82-2
CH$LINK: KEGG
C00383
CH$LINK: INCHIKEY
OFOBLEOULBTSOW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021659
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 1302.0
AC$CHROMATOGRAPHY: RETENTION_TIME 568.813 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-1900000000-a1463432c138c328557d
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
83 1 1
84 2 2
85 6 6
86 2 2
87 31 31
88 16 16
89 10 10
90 2 2
91 2 2
92 1 1
93 6 6
95 2 2
98 2 2
99 118 118
100 12 12
101 42 42
102 11 11
103 23 23
104 4 4
105 13 13
106 1 1
107 1 1
109 25 25
110 2 2
113 4 4
114 1 1
115 27 27
116 15 15
117 33 33
118 5 5
119 7 7
131 43 43
132 7 7
133 55 55
134 7 7
135 4 4
143 32 32
144 3 3
145 2 2
146 1 1
147 999 999
148 169 169
149 93 93
150 10 10
151 2 2
158 1 1
159 2 2
162 2 2
173 7 7
174 1 1
189 11 11
190 2 2
191 2 2
204 3 3
217 11 11
218 2 2
219 1 1
233 107 107
234 21 21
235 9 9
236 1 1
248 13 13
249 2 2
250 1 1
//