MassBank Record: RP002002



 L-Histidine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP002002
RECORD_TITLE: L-Histidine; LC-ESI-QTOF; MS2; CE: 20; 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 20

CH$NAME: L-Histidine CH$NAME: (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C6H9N3O2 CH$EXACT_MASS: 155.06948 CH$SMILES: c1c([nH]cn1)C[C@@H](C(=O)O)N CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 CH$LINK: CAS 71-00-1 CH$LINK: CHEBI 57595 CH$LINK: KEGG D00032 CH$LINK: PUBCHEM CID:6274 CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N CH$LINK: CHEMSPIDER 6038
AC$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 20 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 0.549 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 156.0762 MS$FOCUSED_ION: PRECURSOR_M/Z 156.0768 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: splash10-03di-7900000000-3b4465b2d4a787d3b89c PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 67.0411 100 1 68.049 2148 27 69.0445 138 1 74.0226 220 2 81.0443 2568 32 82.0521 8064 102 83.0599 30922 391 84.0435 84 1 93.0445 13302 168 94.0402 192 2 94.0481 770 9 95.0602 11982 151 96.0635 700 8 110.0711 78886 999 111.0551 718 9 156.0763 2282 28 //