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MassBank Record: OUF00407

Oxalic acid; GC-EI-TOF; MS; n TMS; RT:336.159 sec

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: OUF00407
RECORD_TITLE: Oxalic acid; GC-EI-TOF; MS; n TMS; RT:336.159 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Oxalate
CH$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$LINK: CHEBI 16995 30623 31941
CH$LINK: CHEMSPIDER 946
CH$LINK: COMPTOX DTXSID0025816
CH$LINK: INCHIKEY MUBZPKHOEPUJKR-UHFFFAOYSA-N
CH$LINK: KEGG C00209 D01790 D02567
CH$LINK: LIPIDMAPS LMFA01170031
CH$LINK: PUBCHEM CID:971

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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1124.581
AC$CHROMATOGRAPHY: RETENTION_TIME 336.159 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0002-0900000000-b9206a3a54b5be6f07d9
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  85 2 2
  86 1 1
  87 17 17
  88 3 3
  89 8 8
  91 1 1
  92 1 1
  93 4 4
  95 1 1
  99 1 1
  101 8 8
  102 27 27
  103 28 28
  104 4 4
  105 10 10
  106 1 1
  113 2 2
  115 16 16
  116 5 5
  117 24 24
  118 4 4
  119 4 4
  131 46 46
  132 9 9
  133 60 60
  134 9 9
  135 4 4
  146 1 1
  147 999 999
  148 161 161
  149 84 84
  150 9 9
  151 2 2
  175 22 22
  176 6 6
  177 2 2
  190 57 57
  191 10 10
  192 4 4
  219 36 36
  220 6 6
  221 3 3
//

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