MassBank Record: PB000423



 Histidine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000423
RECORD_TITLE: Histidine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 255
COMMENT: CONFIDENCE: confident structure

CH$NAME: Histidine CH$NAME: 2-amino-3-(3H-imidazol-4-yl)propanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C6H9N3O2 CH$EXACT_MASS: 155.06948 CH$SMILES: C1=C(NC=N1)CC(C(=O)O)N CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) CH$LINK: INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N CH$LINK: KEGG C00135 CH$LINK: PUBCHEM CID:773
AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-3900000000-fabf0346c834e207c5f2 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 56.050 101.729 9 68.049 141.667 13 81.044 106.853 9 82.052 547.526 53 83.059 1585.460 157 93.044 1152.322 114 95.060 938.013 92 110.070 10000.000 999 111.054 99.619 8 156.074 200.443 19 //