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MassBank Record: OUF00294

L-2-Aminobutyric acid; GC-EI-TOF; MS; n TMS; RT:362.044 sec

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

ACCESSION: OUF00294
RECORD_TITLE: L-2-Aminobutyric acid; GC-EI-TOF; MS; n TMS; RT:362.044 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$NAME: L-2-Aminobutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.06333
CH$SMILES: CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
CH$LINK: CAS 1492-24-6
CH$LINK: CHEBI 28340 35619
CH$LINK: CHEMSPIDER 72524
CH$LINK: COMPTOX DTXSID10883684
CH$LINK: INCHIKEY QWCKQJZIFLGMSD-VKHMYHEASA-N
CH$LINK: KEGG C02356
CH$LINK: PUBCHEM CID:80283

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$CHROMATOGRAPHY: RETENTION_INDEX 1164.558
AC$CHROMATOGRAPHY: RETENTION_TIME 362.044 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-001i-0900000000-5659d6d78898cfc7e3e1
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 22 22
  87 10 10
  88 4 4
  89 3 3
  90 1 1
  92 1 1
  93 1 1
  94 1 1
  95 3 3
  96 3 3
  97 1 1
  98 18 18
  99 5 5
  100 68 68
  101 21 21
  102 11 11
  103 34 34
  104 4 4
  105 1 1
  109 2 2
  112 2 2
  113 2 2
  114 27 27
  115 16 16
  116 7 7
  117 14 14
  118 3 3
  119 4 4
  126 1 1
  127 1 1
  128 10 10
  129 11 11
  130 999 999
  131 141 141
  132 54 54
  133 34 34
  134 5 5
  135 4 4
  142 27 27
  143 6 6
  144 3 3
  145 1 1
  146 6 6
  147 152 152
  148 26 26
  149 14 14
  150 1 1
  158 4 4
  159 1 1
  160 3 3
  163 1 1
  174 3 3
  175 1 1
  204 37 37
  205 12 12
  206 5 5
  218 18 18
  219 4 4
  220 1 1
  232 9 9
  233 1 1
//

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