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MassBank Record: OUF00104

L-Alanine; GC-EI-TOF; MS; n TMS; RT:316.344 sec

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

ACCESSION: OUF00104
RECORD_TITLE: L-Alanine; GC-EI-TOF; MS; n TMS; RT:316.344 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$NAME: L-Alanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H7NO2
CH$EXACT_MASS: 89.04768
CH$SMILES: CC(N)C(O)=O
CH$IUPAC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
CH$LINK: CAS 56-41-7
CH$LINK: CHEBI 16977 32431 32432
CH$LINK: CHEMSPIDER 5735
CH$LINK: KEGG C00041 D00012
CH$LINK: PUBCHEM CID:5950
CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20873899

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$CHROMATOGRAPHY: RETENTION_INDEX 1094.189
AC$CHROMATOGRAPHY: RETENTION_TIME 316.344 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-0900000000-381ddf4d9ea77be0b8a5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  85 3 3
  86 27 27
  87 9 9
  88 9 9
  89 3 3
  92 1 1
  93 1 1
  94 18 18
  95 2 2
  98 3 3
  99 2 2
  100 63 63
  101 17 17
  102 17 17
  103 46 46
  104 5 5
  105 5 5
  112 1 1
  113 1 1
  114 12 12
  115 15 15
  116 999 999
  117 123 123
  118 43 43
  119 8 8
  128 20 20
  129 4 4
  130 6 6
  131 17 17
  132 9 9
  133 25 25
  134 4 4
  135 2 2
  144 4 4
  146 6 6
  147 180 180
  148 30 30
  149 15 15
  150 1 1
  174 4 4
  175 1 1
  190 39 39
  191 10 10
  192 4 4
  218 14 14
  219 2 2
  220 1 1
//

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