MassBank Record: MSBNK-Kazusa-KZ000098
ACCESSION: MSBNK-Kazusa-KZ000098
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_P000049
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 720.363 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-1901000000-85d4bd98af8534428b5a
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
82 4 4
83 4 4
84 10 10
85 21 21
86 324 324
87 48 48
88 19 19
89 8 8
90 1 1
96 1 1
97 2 2
98 14 14
99 22 22
100 169 169
101 38 38
102 27 27
103 11 11
104 3 3
105 3 3
110 1 1
111 1 1
112 13 13
113 12 12
114 25 25
115 18 18
116 21 21
117 30 30
118 8 8
119 9 9
120 2 2
121 1 1
124 1 1
126 3 3
127 1 1
128 11 11
129 10 10
130 46 46
131 43 43
132 16 16
133 51 51
134 13 13
135 7 7
136 1 1
140 17 17
141 4 4
142 42 42
143 92 92
144 30 30
145 15 15
146 27 27
147 428 428
148 77 77
149 49 49
150 6 6
151 1 1
156 12 12
157 2 2
158 6 6
159 2 2
160 1 1
161 1 1
170 1 1
171 1 1
172 35 35
173 12 12
174 999 999
175 247 247
176 113 113
177 17 17
178 3 3
186 2 2
187 3 3
188 2 2
189 1 1
190 1 1
198 1 1
200 6 6
201 1 1
204 2 2
205 2 2
206 1 1
214 17 17
215 5 5
216 63 63
217 20 20
218 11 11
219 6 6
220 2 2
221 1 1
230 7 7
231 1 1
232 2 2
246 32 32
247 10 10
248 5 5
249 1 1
304 246 246
305 83 83
306 49 49
307 11 11
308 2 2
//
system version 2.2.6-SNAPSHOT