MassBank Record: MSBNK-Osaka_Univ-OUF00077
ACCESSION: MSBNK-Osaka_Univ-OUF00077
RECORD_TITLE: 5-Hydroxy-L-tryptophan; GC-EI-TOF; MS; n TMS; RT:921.609 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$NAME: 5-Hydroxy-L-tryptophan
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C11H12N2O3
CH$EXACT_MASS: 220.08479
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
CH$LINK: CAS
4350-09-8
CH$LINK: CHEBI
17780
CH$LINK: CHEMSPIDER
388413
CH$LINK: KEGG
C00643
CH$LINK: PUBCHEM
CID:439280
CH$LINK: INCHIKEY
LDCYZAJDBXYCGN-VIFPVBQESA-N
CH$LINK: COMPTOX
DTXSID1025437
AC$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 2425.639
AC$CHROMATOGRAPHY: RETENTION_TIME 921.609 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0006-0290000000-a30ea02ff8d4d14ba7a4
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
85 4 4
86 9 9
87 5 5
88 3 3
89 5 5
93 2 2
97 1 1
100 72 72
101 31 31
102 12 12
103 8 8
105 5 5
112 1 1
113 1 1
115 12 12
116 5 5
117 10 10
118 2 2
119 5 5
121 3 3
128 10 10
129 12 12
130 14 14
131 17 17
132 28 28
133 19 19
134 4 4
135 3 3
140 1 1
141 1 1
142 6 6
143 3 3
144 5 5
145 5 5
146 16 16
147 78 78
148 15 15
149 7 7
154 3 3
155 3 3
156 4 4
157 1 1
158 5 5
159 6 6
160 5 5
161 2 2
163 1 1
169 3 3
170 3 3
171 2 2
172 13 13
173 3 3
174 9 9
175 7 7
176 3 3
177 2 2
182 2 2
184 4 4
185 3 3
186 17 17
187 6 6
188 7 7
189 3 3
190 7 7
191 2 2
192 1 1
193 1 1
194 1 1
196 4 4
198 2 2
199 2 2
200 10 10
201 6 6
202 91 91
203 30 30
204 18 18
205 6 6
206 1 1
214 3 3
215 3 3
216 10 10
217 10 10
218 61 61
219 16 16
220 3 3
227 1 1
228 1 1
229 1 1
230 4 4
231 3 3
232 5 5
233 4 4
244 1 1
245 1 1
246 5 5
248 5 5
249 1 1
258 2 2
260 14 14
261 5 5
262 4 4
272 3 3
274 4 4
275 5 5
276 7 7
277 3 3
278 6 6
279 2 2
286 2 2
287 3 3
288 41 41
289 30 30
290 999 999
291 399 399
292 144 144
293 38 38
294 7 7
295 2 2
303 2 2
304 2 2
315 1 1
318 6 6
320 1 1
321 1 1
329 1 1
330 1 1
362 1 1
391 3 3
392 2 2
403 4 4
405 1 1
465 1 1
485 1 1
491 1 1
493 3 3
494 2 2
//
system version 2.2.8-SNAPSHOT