MassBank Record: MSBNK-Keio_Univ-KO003058
ACCESSION: MSBNK-Keio_Univ-KO003058
RECORD_TITLE: L-Histidine; LC-ESI-QQ; MS2; CE:50 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 H002
CH$NAME: His
CH$NAME: L-Histidine
CH$NAME: (S)-alpha-Amino-1H-imidazole-4-propionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H9N3O2
CH$EXACT_MASS: 155.06948
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N
CH$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
15971
CH$LINK: CHEMPDB HIS
CH$LINK: KEGG
C00135
CH$LINK: NIKKAJI
J4.881J
CH$LINK: PUBCHEM
SID:3435
CH$LINK: INCHIKEY
HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: COMPTOX
DTXSID9023126
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-9000000000-ffcb71d851f251f1292f
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
39.100 69307.0 17
41.000 108911.0 27
42.800 59406.0 15
54.200 485149.0 122
55.400 405941.0 102
56.200 2232675.5 560
66.000 1267328.0 318
67.200 217822.0 55
68.200 341584.5 86
69.200 282178.5 71
77.300 24752.5 6
81.100 3980202.0 999
82.100 3747528.5 941
83.100 3851489.0 967
91.300 34653.5 9
93.000 1722774.0 432
94.900 143564.5 36
109.400 19802.0 5
110.300 232673.5 58
//
system version 2.2.8-SNAPSHOT