ACCESSION: MSBNK-RIKEN-PR100221
RECORD_TITLE: 5-Aminolevulinic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: delta-Aminolevulinic acid
CH$NAME: ALA
CH$NAME: 5-Aminolevulinate
CH$NAME: 5-Amino-4-oxopentanoic acid
CH$NAME: 5-Amino-4-oxopentanoate
CH$NAME: 5-Aminolaevulinic acid
CH$NAME: Levulan
CH$NAME: Kerastick
CH$NAME: Aladerm
CH$NAME: 5-Aminolevulinic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₅H₉NO₃
CH$EXACT_MASS: 131.05824
CH$SMILES: NCC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
CH$LINK: CAS 106-60-5
CH$LINK: CHEMSPIDER 134
CH$LINK: KEGG C00430
CH$LINK: KNAPSACK C00007378
CH$LINK: PUBCHEM CID:137
CH$LINK: INCHIKEY ZGXJTSGNIOSYLO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8048490

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 132.06604
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01p9-8900000000-0b739a89ed524e47e3a2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.0503 72.34 105
  86.0600 690.7 999
  114.0548 567.5 821
  115.9657 80.29 116
  132.0660 122.5 177
//