MassBank Record: MSBNK-RIKEN-PR010195
ACCESSION: MSBNK-RIKEN-PR010195
RECORD_TITLE: DL-alpha-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: DL-alpha-Hydroxybutyric acid
CH$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$LINK: CAS
103404-58-6
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 1118
AC$CHROMATOGRAPHY: RETENTION_TIME 284.814 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C10H24O3Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 248.1264
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00e9-9700000000-93eba027d5343e3d6ce1
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
60 16 16
61 36 36
62 3 3
63 2 2
65 1 1
66 91 91
67 10 10
69 8 8
70 8 8
71 11 11
72 28 28
73 999 999
74 97 97
75 145 145
76 14 14
77 24 24
78 2 2
79 6 6
81 49 49
82 4 4
83 1 1
84 1 1
85 14 14
86 1 1
87 11 11
88 2 2
89 4 4
94 1 1
95 11 11
96 1 1
99 14 14
100 1 1
101 21 21
102 6 6
103 13 13
104 2 2
105 6 6
109 3 3
113 2 2
115 27 27
116 6 6
117 16 16
118 2 2
119 3 3
129 5 5
130 10 10
131 508 508
132 63 63
133 78 78
134 9 9
135 4 4
143 11 11
144 1 1
145 1 1
147 425 425
148 68 68
149 41 41
150 4 4
151 1 1
175 2 2
189 2 2
190 24 24
191 6 6
192 2 2
205 44 44
206 9 9
207 4 4
217 1 1
219 3 3
233 21 21
234 4 4
235 1 1
//