ACCESSION: MSBNK-Kazusa-KZ000221
RECORD_TITLE: L-Alanine; GC-EI-TOF; MS; 1 TMS; BP:116
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01546_P000044

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: KEGG C00041
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1122.0
AC$CHROMATOGRAPHY: RETENTION_TIME 425.663 sec

MS$FOCUSED_ION: BASE_PEAK 116
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-014i-0900000000-c7f6dbace291e8305a4e
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  82 2 2
  83 2 2
  84 8 8
  85 3 3
  86 36 36
  87 12 12
  88 8 8
  89 3 3
  93 1 1
  94 17 17
  95 1 1
  98 3 3
  99 3 3
  100 72 72
  101 19 19
  102 20 20
  103 43 43
  104 4 4
  105 4 4
  112 1 1
  113 2 2
  114 13 13
  115 14 14
  116 999 999
  117 133 133
  118 43 43
  119 7 7
  128 18 18
  129 3 3
  130 6 6
  131 20 20
  132 8 8
  133 24 24
  134 4 4
  135 2 2
  144 3 3
  146 3 3
  147 212 212
  148 34 34
  149 16 16
  150 2 2
  174 2 2
  175 1 1
  190 34 34
  191 9 9
  192 3 3
  218 10 10
  219 1 1
//