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
//