ACCESSION: MSBNK-Keio_Univ-KO002054
RECORD_TITLE: L-Alanine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0006-9000000000-ba42bcd60aa9182a780e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  44.000 2148517.0 999
  45.800 24752.5 12
  54.800 14851.5 7
  72.100 123762.5 58
  72.800 64356.5 30
  78.000 44554.5 21
  87.500 19802.0 9
  89.900 158416.0 74
//