ACCESSION: MSBNK-Kazusa-KZ000097
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_P000048

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 718.863 sec

MS$FOCUSED_ION: BASE_PEAK 174
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-1900000000-73bbf2ee0803f058dbed
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  82 3 3
  83 4 4
  84 11 11
  85 20 20
  86 281 281
  87 39 39
  88 16 16
  89 7 7
  90 1 1
  96 1 1
  97 3 3
  98 13 13
  99 23 23
  100 163 163
  101 34 34
  102 28 28
  103 12 12
  104 3 3
  105 3 3
  110 2 2
  111 1 1
  112 14 14
  113 13 13
  114 26 26
  115 21 21
  116 23 23
  117 33 33
  118 7 7
  119 10 10
  120 1 1
  121 1 1
  124 2 2
  125 1 1
  126 3 3
  127 2 2
  128 12 12
  129 12 12
  130 57 57
  131 51 51
  132 17 17
  133 75 75
  134 12 12
  135 7 7
  136 1 1
  140 19 19
  141 4 4
  142 71 71
  143 75 75
  144 22 22
  145 9 9
  146 28 28
  147 369 369
  148 73 73
  149 41 41
  150 5 5
  151 1 1
  154 1 1
  156 20 20
  157 7 7
  158 12 12
  159 3 3
  160 3 3
  161 1 1
  170 5 5
  171 2 2
  172 46 46
  173 10 10
  174 999 999
  175 194 194
  176 88 88
  177 11 11
  178 2 2
  186 2 2
  187 2 2
  188 1 1
  189 1 1
  190 1 1
  198 1 1
  200 3 3
  201 1 1
  204 2 2
  205 1 1
  214 11 11
  215 3 3
  216 50 50
  217 11 11
  218 6 6
  219 4 4
  220 1 1
  230 4 4
  231 1 1
  232 1 1
  246 19 19
  247 5 5
  248 2 2
  288 1 1
  303 8 8
  304 57 57
  305 28 28
  306 14 14
  307 3 3
//