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
//