MassBank Record: OUF00338

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Malonic acid; GC-EI-TOF; MS; n TMS; RT:383.143 sec

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

ACCESSION: OUF00338
RECORD_TITLE: Malonic acid; GC-EI-TOF; MS; n TMS; RT:383.143 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$NAME: Malonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H4O4
CH$EXACT_MASS: 104.0109599999999971942088450305163860321044921875
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: CHEBI 15792 30794 30795
CH$LINK: CHEMSPIDER 844
CH$LINK: COMPTOX DTXSID7021659
CH$LINK: INCHIKEY OFOBLEOULBTSOW-UHFFFAOYSA-N
CH$LINK: KEGG C00383 C02028 C04025 D01794 D01860
CH$LINK: LIPIDMAPS LMFA01170041
CH$LINK: PUBCHEM 867

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$CHROMATOGRAPHY: RETENTION_INDEX 1197.143
AC$CHROMATOGRAPHY: RETENTION_TIME 383.143 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0900000000-5e58241137fee0ccc64a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  85 3 3
  86 2 2
  87 18 18
  88 9 9
  89 6 6
  90 1 1
  91 1 1
  92 1 1
  93 3 3
  95 1 1
  98 1 1
  99 47 47
  100 5 5
  101 22 22
  102 6 6
  103 13 13
  104 2 2
  105 8 8
  109 15 15
  110 1 1
  113 2 2
  115 15 15
  116 10 10
  117 19 19
  118 3 3
  119 5 5
  130 1 1
  131 36 36
  132 7 7
  133 48 48
  134 7 7
  135 4 4
  143 26 26
  144 3 3
  145 2 2
  146 2 2
  147 999 999
  148 161 161
  149 90 90
  150 10 10
  151 2 2
  159 1 1
  162 1 1
  173 4 4
  189 5 5
  190 1 1
  204 1 1
  217 6 6
  218 1 1
  233 48 48
  234 10 10
  235 4 4
  248 7 7
  249 1 1
//