MassBank Record: OUF00040

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2-Oxobutyric acid; GC-EI-TOF; MS; n TMS; RT:440.422 sec

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

ACCESSION: OUF00040
RECORD_TITLE: 2-Oxobutyric acid; GC-EI-TOF; MS; n TMS; RT:440.422 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$NAME: 2-Oxobutyric Acid
CH$NAME: 2-Oxobutyrate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H6O3
CH$EXACT_MASS: 102.031689999999997553459252230823040008544921875
CH$SMILES: CCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
CH$LINK: CAS 600-18-0
CH$LINK: CHEBI 16763 30831
CH$LINK: CHEMSPIDER 57
CH$LINK: COMPTOX DTXSID9060524
CH$LINK: INCHIKEY TYEYBOSBBBHJIV-UHFFFAOYSA-N
CH$LINK: KEGG C00109
CH$LINK: LIPIDMAPS LMFA01060002
CH$LINK: PUBCHEM 58

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$CHROMATOGRAPHY: RETENTION_INDEX 1292.228
AC$CHROMATOGRAPHY: RETENTION_TIME 440.422 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014s-1910000000-d01bcd7b41fdcc634eea
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  85 52 52
  86 31 31
  87 33 33
  88 4 4
  89 392 392
  90 15 15
  91 18 18
  98 8 8
  99 2 2
  100 80 80
  101 332 332
  102 50 50
  103 37 37
  104 7 7
  105 8 8
  112 146 146
  113 6 6
  114 5 5
  115 20 20
  116 21 21
  117 999 999
  118 109 109
  119 41 41
  126 7 7
  127 1 1
  128 69 69
  129 10 10
  130 4 4
  131 57 57
  132 10 10
  133 103 103
  134 8 8
  135 1 1
  142 4 4
  143 1 1
  144 3 3
  145 10 10
  146 2 2
  147 657 657
  148 102 102
  149 54 54
  157 2 2
  158 7 7
  160 2 2
  163 21 21
  164 3 3
  168 1 1
  172 42 42
  173 8 8
  174 14 14
  175 3 3
  177 2 2
  186 274 274
  187 18 18
  188 14 14
  190 1 1
  191 14 14
  200 1 1
  204 2 2
  208 1 1
  215 28 28
  216 21 21
  218 1 1
  244 4 4
  245 2 2
  255 1 1
  260 159 159
  261 53 53
  262 9 9
  276 98 98
  277 32 32
  278 6 6
  280 1 1
  317 1 1
  363 1 1
  426 1 1
  468 2 2
  486 3 3
  493 1 1
//