ACCESSION: MSBNK-IPB_Halle-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
//