MassBank Record: MSBNK-Keio_Univ-KO000959
ACCESSION: MSBNK-Keio_Univ-KO000959
RECORD_TITLE: L-Histidine; 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 H002
CH$NAME: His
CH$NAME: (S)-alpha-Amino-1H-imidazole-4-propionic acid
CH$NAME: L-Histidine
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 154
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udu-3900000000-88bbc00d1f044650dd14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
41.600 19802.0 1
59.600 14851.5 1
65.800 34653.5 3
67.000 262376.5 20
72.100 935644.5 71
74.000 113861.5 9
79.900 841585.0 64
81.100 1480199.5 112
93.100 9693079.0 733
108.300 1351486.5 102
109.100 737624.5 56
110.000 2792082.0 211
118.200 534654.0 40
135.700 2287131.0 173
136.900 9678227.5 732
154.000 13202983.5 999
//
system version 2.2.6-SNAPSHOT