MassBank Record: PB000425



 Histidine; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000425
RECORD_TITLE: Histidine; LC-ESI-QTOF; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-053r-9000000000-96b5607e6af60298ad9f PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 39.022 177.667 16 41.038 399.716 38 42.034 128.914 11 43.041 81.664 7 54.034 1709.206 169 55.042 1057.124 104 56.049 10000.000 999 66.032 1671.378 166 67.040 177.257 16 68.048 815.410 80 69.044 426.345 41 81.044 4700.452 469 82.052 6963.279 695 83.059 8693.515 868 93.044 4902.836 489 95.060 416.376 40 110.070 1452.197 144 //