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MassBank Record: MSBNK-RIKEN_ReSpect-PS027503

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: MSBNK-RIKEN_ReSpect-PS027503
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 30

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

PK$SPLASH: splash10-001i-9100000000-aa8d5032ccb20cad68c7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  30.0 5424.0 57
  44.0 3709.0 39
  59.0 3057.0 32
  60.0 17058.0 179
  80.0 20241.0 213
  81.0 95076.0 999
  82.0 4669.0 49
  83.0 10080.0 106
  94.0 4112.0 43
  95.0 21420.0 225
  124.0 7459.0 78
  140.0 2924.0 31
  141.0 4126.0 43
  142.0 7546.0 79
//

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