MassBank Record: MSBNK-Keio_Univ-KO002219
ACCESSION: MSBNK-Keio_Univ-KO002219
RECORD_TITLE: N-Acetylhistidine; 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 A073
CH$NAME: N-Acetylhistidine
CH$NAME: N-Acetyl-L-histidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H11N3O3
CH$EXACT_MASS: 197.08004
CH$SMILES: CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
CH$IUPAC: InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
CH$LINK: CAS
2497-02-1
CH$LINK: CHEBI
16437
CH$LINK: KEGG
C02997
CH$LINK: NIKKAJI
J125.811G
CH$LINK: PUBCHEM
SID:5906
CH$LINK: INCHIKEY
KBOJOGQFRVVWBH-ZETCQYMHSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 198
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-ce5fa8086c0b36b19ab8
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
36.100 217822.0 3
54.200 138614.0 2
57.000 24752.5 1
68.800 14851.5 1
72.800 242574.5 3
75.100 54455.5 1
78.300 49505.0 1
81.100 158416.0 2
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85.200 89109.0 1
87.000 24752.5 1
92.900 222772.5 3
95.100 2519804.5 32
97.000 158416.0 2
99.000 34653.5 1
101.200 44554.5 1
103.100 138614.0 2
104.900 871288.0 11
106.300 133663.5 2
107.400 183168.5 2
108.900 79208.0 1
110.200 79311960.5 999
112.300 722773.0 9
113.300 915842.5 12
116.800 39604.0 1
119.400 19802.0 1
121.200 311881.5 4
123.200 292079.5 4
123.600 29703.0 1
130.900 292079.5 4
134.200 737624.5 9
135.400 59406.0 1
136.300 99010.0 1
137.800 440594.5 6
138.800 123762.5 2
145.300 84158.5 1
148.100 49505.0 1
149.400 113861.5 1
152.200 33826766.5 426
156.200 32445577.0 409
163.100 311881.5 4
166.300 99010.0 1
180.300 5207926.0 66
181.100 707921.5 9
198.100 20802001.0 262
//
system version 2.2.8-SNAPSHOT