MassBank Record: PB000424



 Histidine; LC-ESI-QTOF; MS2; CE:35 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000424
RECORD_TITLE: Histidine; LC-ESI-QTOF; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-9200000000-76e4a95a45c6a12b687d PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 41.039 131.391 12 54.034 212.070 20 55.042 168.734 15 56.049 3321.654 331 66.033 352.220 34 67.040 61.316 5 68.048 875.939 86 69.044 145.683 13 81.044 1584.528 157 82.052 4161.172 415 83.059 10000.000 999 93.044 6074.408 606 95.060 1136.416 112 110.070 7513.715 750 111.054 176.571 16 //