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
//