ACCESSION: MSBNK-Osaka_Univ-OUF00061
RECORD_TITLE: GABA; GC-EI-TOF; MS; n TMS; RT:564.678 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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$LINK: CHEBI 16865 193777 30566
CH$LINK: CHEMSPIDER 116
CH$LINK: KEGG C00334 D00058
CH$LINK: PUBCHEM CID:119
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1524.405
AC$CHROMATOGRAPHY: RETENTION_TIME 564.678 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-00di-1900000000-9a224763afd8ca892add
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  85 32 32
  86 363 363
  87 48 48
  88 19 19
  89 11 11
  90 1 1
  91 1 1
  92 1 1
  93 1 1
  95 1 1
  96 2 2
  97 4 4
  98 18 18
  99 29 29
  100 203 203
  101 43 43
  102 39 39
  103 20 20
  104 4 4
  105 6 6
  106 1 1
  110 3 3
  111 2 2
  112 17 17
  113 17 17
  114 30 30
  115 28 28
  116 30 30
  117 46 46
  118 9 9
  119 13 13
  120 2 2
  121 1 1
  124 2 2
  125 1 1
  126 4 4
  127 3 3
  128 13 13
  129 22 22
  130 80 80
  131 67 67
  132 22 22
  133 96 96
  134 15 15
  135 8 8
  136 1 1
  137 1 1
  138 1 1
  139 1 1
  140 21 21
  141 4 4
  142 87 87
  143 84 84
  144 26 26
  145 13 13
  146 37 37
  147 496 496
  148 82 82
  149 46 46
  150 5 5
  151 2 2
  154 2 2
  155 1 1
  156 29 29
  157 10 10
  158 15 15
  159 4 4
  160 4 4
  161 2 2
  168 1 1
  170 5 5
  171 2 2
  172 43 43
  173 10 10
  174 999 999
  175 174 174
  176 82 82
  177 10 10
  178 2 2
  184 1 1
  186 4 4
  187 4 4
  188 3 3
  189 2 2
  190 1 1
  198 2 2
  200 4 4
  201 1 1
  204 3 3
  205 2 2
  214 16 16
  215 4 4
  216 72 72
  217 14 14
  218 7 7
  219 5 5
  220 2 2
  221 1 1
  228 1 1
  230 5 5
  231 1 1
  232 3 3
  246 27 27
  247 6 6
  248 3 3
  288 1 1
  303 1 1
  304 141 141
  305 45 45
  306 22 22
  307 5 5
  308 1 1
//