MassBank Record: OUF00020

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2-Aminoisobutyric acid; GC-EI-TOF; MS; n TMS; RT:343.808 sec

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

ACCESSION: OUF00020
RECORD_TITLE: 2-Aminoisobutyric acid; GC-EI-TOF; MS; n TMS; RT:343.808 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$NAME: 2-Aminoisobutyric acid
CH$NAME: 2-Aminoisobutyrate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.0633299999999934470906737260520458221435546875
CH$SMILES: OC(=O)C(C)(C)N
CH$IUPAC: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
CH$LINK: CAS 62-57-7
CH$LINK: CHEBI 27971
CH$LINK: CHEMSPIDER 5891
CH$LINK: COMPTOX DTXSID0058772
CH$LINK: INCHIKEY FUOOLUPWFVMBKG-UHFFFAOYSA-N
CH$LINK: KEGG C03665
CH$LINK: PUBCHEM 5245672 6119

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$CHROMATOGRAPHY: RETENTION_INDEX 1136.394
AC$CHROMATOGRAPHY: RETENTION_TIME 343.808 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-001i-0900000000-e469c31fdb361c68d7c1
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  85 5 5
  86 6 6
  87 7 7
  88 2 2
  89 2 2
  94 2 2
  95 3 3
  96 2 2
  97 2 2
  98 9 9
  99 4 4
  100 34 34
  101 27 27
  102 7 7
  103 21 21
  104 3 3
  105 3 3
  109 2 2
  112 2 2
  113 2 2
  114 85 85
  115 23 23
  116 16 16
  117 11 11
  118 3 3
  119 2 2
  126 6 6
  127 1 1
  128 3 3
  129 8 8
  130 999 999
  131 150 150
  132 56 56
  133 24 24
  134 3 3
  135 1 1
  142 39 39
  143 13 13
  144 9 9
  145 1 1
  146 6 6
  147 140 140
  148 23 23
  149 12 12
  150 1 1
  160 1 1
  174 1 1
  175 2 2
  188 3 3
  189 1 1
  204 51 51
  205 11 11
  206 5 5
  232 13 13
  233 3 3
  234 1 1
//