ACCESSION: MSBNK-Osaka_Univ-OUF00226
RECORD_TITLE: Ethylmalonic acid; GC-EI-TOF; MS; n TMS; RT:428.809 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$NAME: Ethylmalonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₈O₄
CH$EXACT_MASS: 132.04226
CH$SMILES: CCC(C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 601-75-2
CH$LINK: CHEMSPIDER 11263
CH$LINK: PUBCHEM CID:11756
CH$LINK: INCHIKEY UKFXDFUAPNAMPJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00208842

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$CHROMATOGRAPHY: RETENTION_INDEX 1272.905
AC$CHROMATOGRAPHY: RETENTION_TIME 428.809 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0910000000-ff684346010454e439ec
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  85 16 16
  86 3 3
  87 8 8
  88 2 2
  89 6 6
  90 1 1
  92 2 2
  93 4 4
  95 2 2
  97 14 14
  98 4 4
  99 28 28
  100 5 5
  101 7 7
  102 3 3
  103 11 11
  104 2 2
  105 6 6
  111 1 1
  113 3 3
  115 11 11
  116 3 3
  117 21 21
  118 3 3
  119 7 7
  123 6 6
  127 14 14
  128 2 2
  129 64 64
  130 8 8
  131 36 36
  132 6 6
  133 75 75
  134 11 11
  135 7 7
  142 2 2
  143 40 40
  144 7 7
  145 6 6
  146 2 2
  147 999 999
  148 159 159
  149 106 106
  150 12 12
  151 4 4
  157 3 3
  158 1 1
  159 8 8
  160 2 2
  161 1 1
  171 13 13
  172 1 1
  173 16 16
  174 3 3
  175 2 2
  186 4 4
  187 1 1
  189 2 2
  190 2 2
  191 2 2
  203 1 1
  204 13 13
  205 4 4
  206 1 1
  217 97 97
  218 21 21
  219 9 9
  220 1 1
  232 15 15
  233 6 6
  234 2 2
  245 4 4
  246 1 1
  248 13 13
  249 3 3
  250 1 1
  261 42 42
  262 10 10
  263 4 4
  276 1 1
//