MassBank Record: MSBNK-IPB_Halle-PB000425
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
//