MassBank Record: MSBNK-Osaka_Univ-OUF00071
ACCESSION: MSBNK-Osaka_Univ-OUF00071
RECORD_TITLE: 5-Aminolevulinic acid; GC-EI-TOF; MS; n TMS; RT:681.790 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$NAME: 5-Amino-Levulinate
CH$NAME: 5-Aminolevulinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H9NO3
CH$EXACT_MASS: 131.05824
CH$SMILES: NCC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
CH$LINK: CAS
106-60-5
CH$LINK: CHEBI
17549 356416
CH$LINK: CHEMSPIDER
134
CH$LINK: KEGG
C00430 D02908
CH$LINK: PUBCHEM
CID:137
CH$LINK: INCHIKEY
ZGXJTSGNIOSYLO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8048490
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$CHROMATOGRAPHY: RETENTION_INDEX 1778.777
AC$CHROMATOGRAPHY: RETENTION_TIME 681.790 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00dr-3900000000-538e027ec9932b3f56a5
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
85 15 15
86 515 515
87 50 50
88 24 24
89 188 188
90 17 17
91 9 9
92 1 1
93 1 1
94 2 2
95 2 2
96 1 1
97 2 2
98 5 5
99 9 9
100 197 197
101 42 42
102 64 64
103 15 15
104 3 3
105 3 3
110 3 3
111 4 4
112 8 8
113 11 11
114 12 12
115 10 10
116 24 24
117 32 32
118 9 9
119 4 4
124 1 1
125 4 4
126 8 8
127 4 4
128 13 13
129 57 57
130 54 54
131 22 22
132 10 10
133 20 20
134 4 4
135 1 1
137 1 1
139 3 3
140 8 8
141 4 4
142 3 3
143 6 6
144 15 15
145 5 5
146 21 21
147 41 41
148 9 9
149 5 5
152 1 1
153 1 1
154 2 2
155 2 2
156 83 83
157 13 13
158 18 18
159 5 5
160 45 45
161 13 13
162 4 4
163 3 3
167 10 10
168 4 4
169 1 1
170 3 3
171 2 2
172 32 32
173 9 9
174 999 999
175 191 191
176 86 86
177 12 12
178 2 2
179 1 1
183 13 13
184 3 3
185 3 3
186 3 3
187 1 1
188 2 2
189 1 1
190 88 88
191 21 21
192 10 10
193 1 1
197 1 1
198 1 1
199 8 8
200 3 3
202 1 1
212 1 1
213 3 3
214 2 2
217 1 1
227 2 2
228 2 2
230 1 1
231 2 2
239 2 2
240 3 3
241 4 4
242 2 2
243 1 1
244 5 5
245 1 1
246 7 7
247 1 1
248 1 1
255 4 4
256 1 1
257 3 3
304 1 1
329 2 2
330 4 4
331 3 3
332 1 1
344 2 2
345 63 63
346 31 31
347 13 13
348 4 4
349 1 1
361 15 15
362 7 7
363 2 2
378 1 1
//
system version 2.2.8-SNAPSHOT