MassBank Record: MSBNK-Osaka_Univ-OUF00092
ACCESSION: MSBNK-Osaka_Univ-OUF00092
RECORD_TITLE: Acetoacetic acid; GC-EI-TOF; MS; n TMS; RT:582.641 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$NAME: Acetoacetic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H6O3
CH$EXACT_MASS: 102.03169
CH$SMILES: CC(=O)CC(O)=O
CH$IUPAC: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
CH$LINK: CAS
541-50-4
CH$LINK: CHEBI
13705 15344
CH$LINK: CHEMSPIDER
94
CH$LINK: KEGG
C00164
CH$LINK: LIPIDMAPS
LMFA01060003
CH$LINK: PUBCHEM
CID:96
CH$LINK: INCHIKEY
WDJHALXBUFZDSR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00202441
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$CHROMATOGRAPHY: RETENTION_INDEX 1561.289
AC$CHROMATOGRAPHY: RETENTION_TIME 582.641 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00kk-3940000000-008eb78d2ba3cfa053b4
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
85 281 281
86 2 2
87 33 33
88 2 2
89 533 533
90 64 64
91 49 49
92 7 7
93 16 16
94 60 60
95 60 60
96 46 46
97 48 48
98 213 213
99 70 70
100 12 12
101 47 47
103 7 7
109 7 7
111 9 9
113 24 24
114 50 50
115 999 999
116 154 154
117 166 166
118 16 16
119 12 12
122 16 16
123 59 59
124 9 9
125 19 19
126 53 53
127 14 14
128 12 12
129 85 85
130 38 38
131 130 130
133 149 149
138 2 2
139 6 6
140 15 15
141 8 8
142 4 4
143 80 80
144 24 24
145 13 13
146 10 10
147 419 419
148 85 85
149 66 66
154 275 275
155 26 26
156 34 34
157 59 59
158 12 12
159 27 27
160 4 4
161 2 2
163 172 172
165 3 3
166 11 11
167 10 10
171 45 45
178 2 2
180 14 14
185 9 9
187 71 71
188 20 20
189 6 6
196 6 6
197 16 16
198 16 16
199 9 9
202 19 19
203 165 165
204 60 60
205 22 22
206 12 12
211 2 2
212 41 41
213 2 2
228 70 70
229 30 30
231 158 158
232 26 26
233 19 19
236 2 2
243 26 26
247 702 702
248 169 169
249 86 86
250 4 4
265 4 4
268 4 4
270 13 13
274 2 2
303 2 2
314 2 2
318 8 8
319 4 4
321 5 5
324 2 2
330 2 2
353 4 4
366 10 10
383 2 2
384 6 6
389 1 1
396 3 3
408 2 2
409 7 7
416 4 4
425 1 1
428 2 2
432 5 5
456 2 2
485 4 4
490 2 2
494 1 1
//
system version 2.2.8-SNAPSHOT