ACCESSION: MSBNK-IPB_Halle-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
//