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MassBank Record: OUF00408

Oxamic acid; GC-EI-TOF; MS; n TMS; RT:417.594 sec

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

ACCESSION: OUF00408
RECORD_TITLE: Oxamic acid; GC-EI-TOF; MS; n TMS; RT:417.594 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$NAME: Oxamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H3NO3
CH$EXACT_MASS: 89.01129
CH$SMILES: NC(=O)C(O)=O
CH$IUPAC: InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
CH$LINK: CAS 471-47-6
CH$LINK: CHEBI 18058
CH$LINK: CHEMSPIDER 949
CH$LINK: KEGG C01444
CH$LINK: PUBCHEM CID:974
CH$LINK: INCHIKEY SOWBFZRMHSNYGE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6060052

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$CHROMATOGRAPHY: RETENTION_INDEX 1254.245
AC$CHROMATOGRAPHY: RETENTION_TIME 417.594 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0900000000-b801e8d1b363f91332ad
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  85 11 11
  86 21 21
  87 14 14
  88 4 4
  89 8 8
  90 2 2
  91 2 2
  92 3 3
  93 12 12
  94 1 1
  95 4 4
  98 2 2
  99 7 7
  100 179 179
  101 27 27
  102 38 38
  103 82 82
  104 10 10
  105 9 9
  106 1 1
  107 1 1
  113 4 4
  114 2 2
  115 22 22
  116 279 279
  117 56 56
  118 21 21
  119 6 6
  120 1 1
  128 2 2
  130 9 9
  131 54 54
  132 23 23
  133 52 52
  134 8 8
  135 3 3
  142 1 1
  144 1 1
  145 1 1
  146 13 13
  147 999 999
  148 160 160
  149 84 84
  150 10 10
  151 3 3
  158 13 13
  159 2 2
  160 1 1
  161 1 1
  173 1 1
  174 8 8
  175 18 18
  176 5 5
  177 2 2
  185 1 1
  188 15 15
  189 25 25
  190 221 221
  191 42 42
  192 19 19
  193 3 3
  218 94 94
  219 18 18
  220 9 9
  221 1 1
//

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