MassBank Record: MSBNK-Kazusa-KZ000086
ACCESSION: MSBNK-Kazusa-KZ000086
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_01410_P000124
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$CHROMATOGRAPHY: RETENTION_INDEX 1549.1
AC$CHROMATOGRAPHY: RETENTION_TIME 720.512 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-1900000000-2de9d92a2cfc7bc655f4
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
82 4 4
83 4 4
84 16 16
85 21 21
86 257 257
87 31 31
88 11 11
89 6 6
96 1 1
97 3 3
98 12 12
99 19 19
100 134 134
101 27 27
102 23 23
103 10 10
104 2 2
105 3 3
110 1 1
111 1 1
112 11 11
113 10 10
114 20 20
115 16 16
116 17 17
117 25 25
118 5 5
119 7 7
120 1 1
124 1 1
125 1 1
126 3 3
127 1 1
128 9 9
129 11 11
130 44 44
131 38 38
132 12 12
133 53 53
134 8 8
135 4 4
139 1 1
140 17 17
141 3 3
142 76 76
143 79 79
144 23 23
145 10 10
146 30 30
147 413 413
148 62 62
149 30 30
150 3 3
151 1 1
154 1 1
156 16 16
157 6 6
158 9 9
159 2 2
160 2 2
161 1 1
170 3 3
171 1 1
172 39 39
173 9 9
174 999 999
175 178 178
176 72 72
177 8 8
178 1 1
186 3 3
187 2 2
188 2 2
189 1 1
198 1 1
200 3 3
201 1 1
204 2 2
205 1 1
214 14 14
215 3 3
216 60 60
217 11 11
218 5 5
219 4 4
220 1 1
221 1 1
230 5 5
231 1 1
232 1 1
246 25 25
247 5 5
248 2 2
288 1 1
303 2 2
304 153 153
305 44 44
306 20 20
307 3 3
//