MassBank Record: MSBNK-Osaka_Univ-OUF00270
ACCESSION: MSBNK-Osaka_Univ-OUF00270
RECORD_TITLE: HydroxyButyric acid; GC-EI-TOF; MS; n TMS; RT:332.113 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$NAME: HydroxyButyrate
CH$NAME: HydroxyButyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H8O3
CH$EXACT_MASS: 104.04734
CH$SMILES: CCC(O)C(O)=O
CH$IUPAC: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
CH$LINK: CAS
600-15-7
CH$LINK: CHEBI
1148
CH$LINK: CHEMSPIDER
10792
CH$LINK: LIPIDMAPS
LMFA01050004
CH$LINK: PUBCHEM
CID:11266
CH$LINK: INCHIKEY
AFENDNXGAFYKQO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8041903
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$CHROMATOGRAPHY: RETENTION_INDEX 1118.332
AC$CHROMATOGRAPHY: RETENTION_TIME 332.113 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-001j-0900000000-44dd1bf8072e5731bac4
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
85 26 26
86 4 4
87 22 22
88 5 5
89 9 9
90 1 1
91 1 1
92 1 1
93 1 1
94 2 2
95 27 27
96 3 3
97 2 2
98 1 1
99 25 25
100 3 3
101 34 34
102 12 12
103 25 25
104 4 4
105 11 11
106 1 1
107 1 1
109 7 7
110 1 1
111 1 1
112 1 1
113 4 4
114 1 1
115 52 52
116 12 12
117 30 30
118 4 4
119 10 10
120 1 1
129 9 9
130 19 19
131 999 999
132 129 129
133 149 149
134 17 17
135 8 8
143 20 20
144 2 2
145 2 2
146 1 1
147 860 860
148 140 140
149 82 82
150 8 8
151 2 2
161 1 1
175 5 5
176 1 1
189 3 3
190 52 52
191 14 14
192 5 5
193 1 1
204 1 1
205 76 76
206 19 19
207 8 8
208 1 1
217 2 2
219 6 6
220 1 1
233 44 44
234 9 9
235 4 4
//