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MassBank Record: KO003139

Histidinol; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003139
RECORD_TITLE: Histidinol; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H069

CH$NAME: Histidinol
CH$NAME: L-Histidinol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H11N3O
CH$EXACT_MASS: 141.09021
CH$SMILES: C1=C(NC=N1)C[C@@H](CO)N
CH$IUPAC: InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
CH$LINK: KEGG C00860
CH$LINK: PUBCHEM SID:4117
CH$LINK: INCHIKEY ZQISRDCJNBUVMM-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID50863460

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00e9-7900000000-4baa9781af4596ef1a49
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  38.900 24752.5 1
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  69.200 1698021.5 21
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  79.100 49505.0 1
  80.000 891090.0 11
  81.100 70277298.0 859
  82.200 168317.0 2
  83.200 8544563.0 104
  91.400 34653.5 1
  95.100 22019824.0 269
  97.000 990100.0 12
  97.800 59406.0 1
  99.000 79208.0 1
  107.200 5727728.5 70
  108.900 44554.5 1
  109.500 24752.5 1
  110.000 19802.0 1
  124.200 81747606.5 999
  125.100 13049518.0 159
  140.200 29703.0 1
  142.100 25465372.0 311
//

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