ACCESSION: MSBNK-RIKEN_ReSpect-PT203910
RECORD_TITLE: Kerastick, Aladerm, ALA, 5-Aminolevulinate, delta-Aminolevulinic acid hydrochloride, 5-Amino-4-oxopentanoic acid, 5-Aminolaevulinic acid, 5-amino-4-oxopentanoic acid, 5-Amino-4-oxopentanoate, Levulan; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Kerastick
CH$NAME: Aladerm
CH$NAME: ALA
CH$NAME: 5-Aminolevulinate
CH$NAME: delta-Aminolevulinic acid hydrochloride
CH$NAME: 5-Amino-4-oxopentanoic acid
CH$NAME: 5-Aminolaevulinic acid
CH$NAME: 5-amino-4-oxopentanoic acid
CH$NAME: 5-Amino-4-oxopentanoate
CH$NAME: Levulan
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Levulinic acid
CH$FORMULA: C₅H₉NO₃
CH$EXACT_MASS: 131.131
CH$SMILES: C(CC(=O)O)C(=O)CN
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: INCHIKEY ZGXJTSGNIOSYLO-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 130.05044

PK$SPLASH: splash10-001i-0900000000-1ffb96adb6268888f722
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.039 10.21 224
130.0504 45.61 999
//