ACCESSION: MSBNK-RIKEN-PR010215
RECORD_TITLE: GABA; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: gamma-Amino-n-butyric acid
CH$NAME: gamma-Aminobutyric acid
CH$NAME: 4-Aminobutanoate
CH$NAME: 4-Aminobutanoic acid
CH$NAME: 4-Aminobutyric acid
CH$NAME: 4-Aminobutyrate
CH$NAME: 4-Aminobutylate
CH$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$LINK: CHEBI 30566
CH$LINK: KEGG C00334
CH$LINK: NIKKAJI J1.375G
CH$LINK: PUBCHEM 3628
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$CHROMATOGRAPHY: RETENTION_INDEX 1526.6
AC$CHROMATOGRAPHY: RETENTION_TIME 409.917 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H33NO2Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 319.18191
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9800000000-d8906d09ca1872a6391c
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  60 24 24
  61 28 28
  62 2 2
  63 1 1
  66 9 9
  67 3 3
  68 5 5
  69 11 11
  70 16 16
  71 12 12
  72 33 33
  73 999 999
  74 100 100
  75 188 188
  76 18 18
  77 21 21
  78 2 2
  79 6 6
  80 1 1
  82 3 3
  83 3 3
  84 11 11
  85 17 17
  86 196 196
  87 26 26
  88 10 10
  89 6 6
  96 1 1
  97 2 2
  98 10 10
  99 16 16
  100 112 112
  101 24 24
  102 19 19
  103 9 9
  104 2 2
  105 3 3
  110 1 1
  111 1 1
  112 10 10
  113 10 10
  114 18 18
  115 17 17
  116 18 18
  117 27 27
  118 5 5
  119 7 7
  120 1 1
  124 1 1
  126 2 2
  127 1 1
  128 8 8
  129 11 11
  130 46 46
  131 39 39
  132 12 12
  133 56 56
  134 8 8
  135 4 4
  140 12 12
  141 2 2
  142 45 45
  143 45 45
  144 14 14
  145 6 6
  146 13 13
  147 262 262
  148 42 42
  149 24 24
  150 2 2
  154 1 1
  156 18 18
  157 5 5
  158 8 8
  159 2 2
  160 2 2
  161 1 1
  170 2 2
  171 1 1
  172 24 24
  173 5 5
  174 574 574
  175 109 109
  176 52 52
  177 6 6
  178 1 1
  186 2 2
  187 1 1
  188 1 1
  189 1 1
  198 1 1
  200 2 2
  204 1 1
  214 9 9
  215 2 2
  216 41 41
  217 8 8
  218 3 3
  219 2 2
  220 1 1
  230 3 3
  232 1 1
  246 17 17
  247 3 3
  248 1 1
  303 1 1
  304 85 85
  305 25 25
  306 12 12
  307 2 2
//