ACCESSION: MSBNK-BGC_Munich-RP002002
RECORD_TITLE: L-Histidine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 20

CH$NAME: L-Histidine
CH$NAME: (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₉N₃O₂
CH$EXACT_MASS: 155.06948
CH$SMILES: c1c([nH]cn1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
CH$LINK: CAS 71-00-1
CH$LINK: CHEBI 57595
CH$LINK: KEGG D00032
CH$LINK: PUBCHEM CID:6274
CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: CHEMSPIDER 6038
CH$LINK: COMPTOX DTXSID9023126

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.549 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 156.0762
MS$FOCUSED_ION: PRECURSOR_M/Z 156.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-03di-7900000000-3b4465b2d4a787d3b89c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0411 100 1
  68.049 2148 27
  69.0445 138 1
  74.0226 220 2
  81.0443 2568 32
  82.0521 8064 102
  83.0599 30922 391
  84.0435 84 1
  93.0445 13302 168
  94.0402 192 2
  94.0481 770 9
  95.0602 11982 151
  96.0635 700 8
  110.0711 78886 999
  111.0551 718 9
  156.0763 2282 28
//