MassBank Record: MSBNK-Osaka_Univ-OUF00473
ACCESSION: MSBNK-Osaka_Univ-OUF00473
RECORD_TITLE: trans-4-Hydroxy-L-proline; GC-EI-TOF; MS; n TMS; RT:560.844 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$NAME: trans-4-Hydroxy-L-proline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H9NO3
CH$EXACT_MASS: 131.05824
CH$SMILES: [H]C(O)(C1)CC([H])(N1)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
CH$LINK: CAS
51-35-4
CH$LINK: CHEBI
18095
CH$LINK: CHEMSPIDER
5605
CH$LINK: KEGG
C01157
CH$LINK: PUBCHEM
CID:5810
CH$LINK: INCHIKEY
PMMYEEVYMWASQN-DMTCNVIQSA-N
CH$LINK: COMPTOX
DTXSID10883225
AC$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 1516.532
AC$CHROMATOGRAPHY: RETENTION_TIME 560.844 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-000x-0950000000-c46b5bba0f41001e3c18
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
85 24 24
86 27 27
87 15 15
88 6 6
89 14 14
90 2 2
91 1 1
92 2 2
93 2 2
94 7 7
95 6 6
96 11 11
97 11 11
98 17 17
99 22 22
100 60 60
101 55 55
102 16 16
103 30 30
104 4 4
105 10 10
106 2 2
107 1 1
108 3 3
109 2 2
110 4 4
111 11 11
112 14 14
113 21 21
114 13 13
115 22 22
116 23 23
117 25 25
118 6 6
119 14 14
120 2 2
121 1 1
122 1 1
124 42 42
125 7 7
126 12 12
127 3 3
128 11 11
129 40 40
130 10 10
131 45 45
132 12 12
133 94 94
134 16 16
135 9 9
136 2 2
138 6 6
139 17 17
140 986 986
141 142 142
142 115 115
143 20 20
144 6 6
145 3 3
146 2 2
147 243 243
148 39 39
149 34 34
150 5 5
151 2 2
152 5 5
153 1 1
154 2 2
155 1 1
156 10 10
157 5 5
158 51 51
159 10 10
160 3 3
161 1 1
166 5 5
167 1 1
168 3 3
169 1 1
170 14 14
171 3 3
172 12 12
173 4 4
174 4 4
175 8 8
176 2 2
177 3 3
178 1 1
179 1 1
182 4 4
183 1 1
184 1 1
185 1 1
186 2 2
187 7 7
188 22 22
189 8 8
190 4 4
191 4 4
192 1 1
196 2 2
197 1 1
198 3 3
199 1 1
200 3 3
201 1 1
202 1 1
203 3 3
204 1 1
205 1 1
212 1 1
214 31 31
215 8 8
216 10 10
217 2 2
218 3 3
219 1 1
221 1 1
228 12 12
229 8 8
230 999 999
231 223 223
232 95 95
233 16 16
234 3 3
240 5 5
242 2 2
244 1 1
255 1 1
258 1 1
259 1 1
260 4 4
304 29 29
305 11 11
306 5 5
307 1 1
332 18 18
333 7 7
334 2 2
//
system version 2.2.8-SNAPSHOT