MassBank Record: MSBNK-Osaka_Univ-OUF01016
ACCESSION: MSBNK-Osaka_Univ-OUF01016
RECORD_TITLE: L-Histidine; GC-EI-QQ; MS; 3 TBDMS; RT:969.54 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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: KEGG
C00135
CH$LINK: KNAPSACK
C00001363
CH$LINK: NIKKAJI
J4.881J
CH$LINK: PUBCHEM 3435
CH$LINK: INCHIKEY
HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: COMPTOX
DTXSID9023126
AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7906A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
AC$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 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
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$CHROMATOGRAPHY: RETENTION_INDEX 2571.316
AC$CHROMATOGRAPHY: RETENTION_TIME 969.54 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_FORM C24H54N3O2Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 500.35238
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)
PK$SPLASH: splash10-0002-2901100000-ae0f3865934743de764c
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
56 3 3
57 4 4
58 3 3
59 10 10
73 281 281
74 25 25
75 23 23
76 2 2
77 2 2
79 1 1
81 3 3
82 4 4
83 5 5
84 4 4
85 6 6
86 2 2
87 2 2
96 2 2
97 2 2
98 3 3
99 5 5
100 3 3
101 1 1
102 1 1
103 4 4
110 3 3
111 3 3
112 9 9
113 8 8
114 2 2
115 12 12
116 3 3
117 3 3
118 2 2
119 2 2
120 3 3
124 1 1
125 3 3
126 2 2
128 2 2
130 4 4
131 4 4
132 14 14
133 16 16
134 4 4
135 2 2
138 2 2
139 8 8
140 22 22
141 4 4
142 6 6
143 1 1
144 1 1
146 6 6
147 48 48
148 8 8
149 5 5
150 2 2
151 2 2
152 3 3
153 2 2
154 2 2
155 2 2
156 2 2
157 1 1
158 2 2
159 2 2
160 9 9
161 2 2
162 2 2
165 2 2
166 15 15
167 5 5
168 5 5
169 2 2
170 2 2
172 1 1
173 1 1
174 2 2
179 2 2
180 2 2
181 5 5
182 2 2
183 3 3
188 2 2
189 3 3
192 2 2
193 2 2
194 5 5
196 999 999
197 206 206
198 51 51
199 7 7
200 1 1
202 1 1
207 8 8
208 5 5
209 6 6
210 2 2
211 1 1
213 1 1
214 1 1
216 5 5
217 1 1
218 3 3
222 2 2
223 4 4
224 11 11
225 11 11
226 3 3
227 1 1
236 1 1
240 2 2
241 1 1
244 2 2
245 5 5
246 2 2
250 1 1
252 1 1
253 1 1
254 3 3
255 1 1
264 1 1
265 1 1
266 2 2
268 3 3
280 27 27
281 11 11
282 6 6
283 3 3
284 1 1
285 1 1
299 27 27
300 7 7
302 51 51
303 13 13
304 5 5
308 14 14
309 6 6
310 3 3
311 1 1
322 3 3
323 1 1
336 2 2
338 149 149
339 47 47
340 17 17
341 5 5
342 1 1
350 1 1
412 6 6
413 2 2
414 1 1
422 3 3
423 2 2
440 153 153
441 63 63
442 26 26
443 6 6
444 2 2
482 7 7
483 3 3
484 1 1
497 1 1
//
system version 2.2.8-SNAPSHOT