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MassBank Record: KO002053

L-Alanine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002053
RECORD_TITLE: L-Alanine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A015

CH$NAME: L-Ala
CH$NAME: L-Alanine
CH$NAME: L-2-Aminopropionic acid
CH$NAME: L-alpha-Alanine
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEBI 16977
CH$LINK: CHEMPDB ALA
CH$LINK: KEGG C00041
CH$LINK: NIKKAJI J9.168E
CH$LINK: PUBCHEM SID:3343
CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20873899

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 90
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-fefc31c264a2f0fcf6d0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  19.300 39604.0 4
  36.000 2366339.0 225
  40.200 29703.0 3
  44.000 1252476.5 119
  52.900 69307.0 7
  54.200 29703.0 3
  58.500 54455.5 5
  62.100 103960.5 10
  71.700 49505.0 5
  73.800 34653.5 3
  90.000 10514862.0 999
//

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