MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011332
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011332
RECORD_TITLE: DL-HISTIDINE MONOHYDROCHLORIDE MONOHYDRATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: DL-HISTIDINE MONOHYDROCHLORIDE MONOHYDRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12ClN3O3
CH$EXACT_MASS: 209.05672
CH$SMILES: C1=C(NC=N1)CC(C(=O)O)N.O.Cl
CH$IUPAC: InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2
CH$LINK: INCHIKEY
CMXXUDSWGMGYLZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30990687
AC$INSTRUMENT: HITACHI M-2500
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-001r-9100000000-f78e213f7e87829d7644
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
17 1.65 17
18 7.22 72
36 52.52 525
38 17.05 171
81 4.7 47
82 99.99 999
83 5.42 54
94 1.97 20
109 1.33 13
110 17.24 172
111 3.28 33
155 4.91 49
156 2.7 27
//
system version 2.2.6-SNAPSHOT