MassBank Record: MSBNK-Osaka_Univ-OUF00201
ACCESSION: MSBNK-Osaka_Univ-OUF00201
RECORD_TITLE: DL-Pyroglutamic acid; GC-EI-TOF; MS; n TMS; RT:563.643 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$NAME: DL-Pyroglutamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H7NO3
CH$EXACT_MASS: 129.04259
CH$SMILES: O=C(C1)NC(C1)C(O)=O
CH$IUPAC: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
CH$LINK: CAS
149-87-1
CH$LINK: CHEBI
16010
CH$LINK: CHEMSPIDER
485
CH$LINK: PUBCHEM
CID:499
CH$LINK: INCHIKEY
ODHCTXKNWHHXJC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80859174
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$CHROMATOGRAPHY: RETENTION_INDEX 1522.279
AC$CHROMATOGRAPHY: RETENTION_TIME 563.643 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0a4i-0900000000-b41e3a258706b48b80ad
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
85 23 23
86 25 25
87 9 9
88 3 3
89 3 3
92 1 1
93 2 2
94 3 3
95 2 2
96 3 3
97 4 4
98 8 8
99 11 11
100 23 23
101 6 6
102 6 6
103 9 9
104 1 1
105 4 4
108 2 2
110 5 5
111 2 2
112 23 23
113 8 8
114 12 12
115 9 9
116 4 4
117 12 12
118 2 2
119 4 4
122 5 5
124 1 1
126 4 4
127 3 3
128 3 3
129 9 9
130 2 2
131 20 20
132 6 6
133 37 37
134 6 6
135 3 3
139 2 2
140 27 27
141 9 9
142 8 8
143 2 2
144 1 1
147 193 193
148 31 31
149 18 18
150 2 2
152 3 3
154 10 10
155 7 7
156 999 999
157 137 137
158 47 47
159 4 4
160 1 1
161 1 1
168 3 3
170 2 2
172 1 1
174 3 3
186 2 2
188 2 2
190 1 1
214 9 9
215 2 2
216 1 1
228 3 3
229 1 1
230 63 63
231 15 15
232 6 6
258 54 54
259 12 12
260 5 5
261 1 1
273 1 1
//
system version 2.2.6-SNAPSHOT