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
//