MassBank Record: MSBNK-Osaka_Univ-OUF00309
ACCESSION: MSBNK-Osaka_Univ-OUF00309
RECORD_TITLE: L-Histidine; GC-EI-TOF; MS; n TMS; RT:739.259 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: L-Histidine
CH$COMPOUND_CLASS: Natural Product
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 32510 32511 32512 32513
CH$LINK: CHEMSPIDER
6038
CH$LINK: KEGG
C00135 D00032
CH$LINK: PUBCHEM
CID:6274
CH$LINK: INCHIKEY
HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: COMPTOX
DTXSID9023126
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1917.024
AC$CHROMATOGRAPHY: RETENTION_TIME 739.259 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0udi-0910000000-8284a673a35f7ac2241f
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
85 16 16
86 13 13
87 4 4
88 1 1
89 1 1
90 1 1
92 1 1
93 2 2
95 1 1
96 5 5
97 5 5
98 13 13
99 4 4
100 90 90
101 17 17
102 7 7
103 8 8
105 2 2
108 1 1
109 2 2
110 14 14
111 7 7
112 17 17
113 4 4
114 2 2
115 5 5
116 3 3
117 7 7
118 3 3
119 2 2
120 2 2
121 2 2
122 1 1
123 2 2
124 4 4
125 4 4
126 15 15
127 4 4
128 5 5
129 2 2
130 13 13
131 14 14
132 22 22
133 16 16
134 4 4
135 2 2
136 2 2
137 2 2
138 3 3
139 8 8
140 3 3
141 3 3
142 1 1
144 2 2
146 3 3
147 55 55
148 11 11
149 7 7
150 4 4
151 3 3
152 2 2
153 39 39
154 999 999
155 223 223
156 57 57
157 9 9
158 3 3
159 3 3
160 3 3
163 2 2
165 2 2
166 23 23
167 8 8
168 3 3
172 2 2
174 2 2
175 1 1
180 1 1
181 2 2
182 17 17
183 6 6
184 3 3
190 1 1
194 1 1
198 1 1
202 1 1
203 3 3
208 1 1
211 2 2
212 1 1
218 48 48
219 10 10
220 4 4
223 1 1
224 1 1
225 3 3
226 15 15
227 4 4
228 2 2
237 1 1
238 34 34
239 11 11
240 4 4
241 1 1
252 1 1
253 1 1
254 159 159
255 41 41
256 17 17
257 12 12
258 3 3
266 8 8
267 2 2
268 2 2
328 4 4
329 2 2
330 1 1
338 1 1
356 14 14
357 5 5
358 2 2
371 4 4
372 2 2
//
system version 2.2.8-SNAPSHOT