MassBank Record: MSBNK-Kazusa-KZ000099
ACCESSION: MSBNK-Kazusa-KZ000099
RECORD_TITLE: GABA; GC-EI-TOF; MS; 3 TMS; BP:174
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_04987_P000050
CH$NAME: 4-Aminobutyric acid
CH$NAME: GABA
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.06333
CH$SMILES: NCCCC(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
CH$LINK: CAS
56-12-2
CH$LINK: KEGG
C00334
CH$LINK: INCHIKEY
BTCSSZJGUNDROE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6035106
AC$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: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 721.013 sec
MS$FOCUSED_ION: BASE_PEAK 174
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-0900000000-6be23968e972a414be51
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
82 2 2
83 2 2
84 21 21
85 9 9
86 54 54
91 1 1
92 2 2
93 7 7
94 1 1
95 4 4
96 2 2
97 5 5
98 11 11
99 18 18
100 102 102
103 6 6
105 2 2
110 3 3
111 3 3
112 15 15
113 9 9
114 19 19
115 17 17
116 14 14
117 25 25
119 5 5
124 4 4
125 1 1
126 4 4
127 2 2
128 9 9
129 15 15
130 50 50
131 41 41
132 5 5
133 77 77
139 4 4
140 29 29
141 2 2
142 188 188
143 34 34
146 7 7
147 239 239
154 2 2
155 3 3
156 30 30
157 16 16
158 16 16
159 2 2
160 6 6
161 1 1
168 2 2
169 1 1
170 15 15
171 4 4
172 75 75
173 1 1
174 999 999
184 1 1
185 1 1
186 7 7
187 2 2
188 3 3
198 2 2
203 1 1
204 4 4
205 1 1
212 1 1
213 2 2
214 20 20
216 83 83
219 3 3
227 2 2
228 1 1
230 6 6
231 2 2
246 23 23
288 6 6
302 1 1
303 15 15
304 17 17
//