ACCESSION: MSBNK-BGC_Munich-RP000211
RECORD_TITLE: L-Alanine; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2

CH$NAME: L-Alanine
CH$NAME: (2S)-2-azaniumylpropanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃H₇NO₂
CH$EXACT_MASS: 89.04768
CH$SMILES: C[C@@H](C(=O)O)N
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: KEGG D00012
CH$LINK: PUBCHEM CID:5950
CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-REOHCLBHSA-N
CH$LINK: CHEMSPIDER 5735
CH$LINK: COMPTOX DTXSID20873899

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.601 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0409
MS$FOCUSED_ION: PRECURSOR_M/Z 88.0404
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-000i-9000000000-8cc23f8c1455fdf68df5
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
88.0411 1094 999
89.036 36 32
//