MassBank Record: MSBNK-Keio_Univ-KO003057
ACCESSION: MSBNK-Keio_Univ-KO003057
RECORD_TITLE: L-Histidine; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-9100000000-7aeaadf1d0b73479e267
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
40.800 217822.0 13
41.800 123762.5 7
43.200 59406.0 4
54.100 257426.0 15
55.000 297030.0 18
56.200 3069310.0 181
65.900 1019803.0 60
66.900 267327.0 16
68.100 1405942.0 83
69.200 693070.0 41
73.600 29703.0 2
76.900 79208.0 5
77.900 74257.5 4
79.300 84158.5 5
81.000 4544559.0 268
82.100 7688126.5 453
83.200 16950512.0 999
92.100 148515.0 9
93.100 9128722.0 538
93.800 108911.0 6
95.200 1123763.5 66
96.900 69307.0 4
108.800 64356.5 4
110.100 5737629.5 338
111.300 163366.5 10
118.900 14851.5 1
120.900 29703.0 2
138.200 29703.0 2
//
system version 2.2.6-SNAPSHOT