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MassBank Record: PS027504

L-Histidinol dihydrochloride, (S)-2-Amino-3-(4-imidazolyl)propanol dihydrochloride, L-His-ol, beta-Aminoimidazole-4-propanol dihydrochloride; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS027504
RECORD_TITLE: L-Histidinol dihydrochloride, (S)-2-Amino-3-(4-imidazolyl)propanol dihydrochloride, L-His-ol, beta-Aminoimidazole-4-propanol dihydrochloride; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, H6647.
COMMENT: PRIMe compound in-house ID 275
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: L-Histidinol dihydrochloride
CH$NAME: (S)-2-Amino-3-(4-imidazolyl)propanol dihydrochloride
CH$NAME: L-His-ol
CH$NAME: beta-Aminoimidazole-4-propanol dihydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Histidinol
CH$FORMULA: C6H11N3O
CH$EXACT_MASS: 141.174
CH$SMILES: C1=C(NC=N1)CC(CO)N
CH$IUPAC: InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)
CH$LINK: CAS 4836-52-6
CH$LINK: KEGG C00860
CH$LINK: PUBCHEM CID:165271
CH$LINK: INCHIKEY ZQISRDCJNBUVMM-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 142.15

PK$SPLASH: splash10-001i-9000000000-69e500e47fe87d04f3ea
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  30.0 2403.0 44
  54.0 6525.0 118
  60.0 10212.0 185
  80.0 24025.0 436
  81.0 55074.0 999
  82.0 6609.0 120
  83.0 3980.0 72
  95.0 2475.0 45
//

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