MassBank Record: MSBNK-Kazusa-KZ000258
ACCESSION: MSBNK-Kazusa-KZ000258
RECORD_TITLE: Oxalic 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_01635_P000053
CH$NAME: Oxalic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H2O4
CH$EXACT_MASS: 89.99531
CH$SMILES: OC(=O)C(O)=O
CH$IUPAC: InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
CH$LINK: CAS
144-62-7
CH$LINK: KEGG
C00209
CH$LINK: INCHIKEY
MUBZPKHOEPUJKR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0025816
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 1250.4
AC$CHROMATOGRAPHY: RETENTION_TIME 528.013 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-0900000000-eaa92cf80964dd7d345a
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
84 3 3
85 2 2
86 2 2
87 23 23
88 4 4
89 10 10
90 1 1
91 2 2
92 2 2
93 19 19
94 1 1
95 6 6
99 1 1
100 1 1
101 12 12
102 35 35
103 40 40
104 6 6
105 15 15
106 1 1
107 1 1
108 1 1
113 4 4
115 22 22
116 7 7
117 31 31
118 4 4
119 5 5
131 56 56
132 9 9
133 64 64
134 8 8
135 4 4
146 1 1
147 999 999
148 175 175
149 89 89
150 9 9
151 2 2
175 28 28
176 5 5
177 2 2
190 48 48
191 9 9
192 4 4
219 26 26
220 4 4
221 2 2
//