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MassBank Record: MSBNK-BGC_Munich-RP002203

L-Norleucine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+

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

ACCESSION: MSBNK-BGC_Munich-RP002203
RECORD_TITLE: L-Norleucine; LC-ESI-QTOF; MS2; CE: 40; 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 22

CH$NAME: L-Norleucine
CH$NAME: (2S)-2-azaniumylhexanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.09463
CH$SMILES: CCCC[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS 496-90-2
CH$LINK: CHEBI 18347
CH$LINK: KEGG C01933
CH$LINK: LIPIDMAPS LMFA01100042
CH$LINK: PUBCHEM CID:21236
CH$LINK: INCHIKEY LRQKBLKVPFOOQJ-YFKPBYRVSA-N
CH$LINK: CHEMSPIDER 19964
CH$LINK: COMPTOX DTXSID70883362

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.954 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 86.0959
MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019
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$SPLASH: splash10-000i-9000000000-7b9e2740f786ab84531e
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  55.0546 66 85
  65.0383 50 64
  74.0238 44 56
  86.096 772 999
//

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