ACCESSION: MSBNK-Osaka_Univ-OUF00497
RECORD_TITLE: beta-Alanine; GC-EI-TOF; MS; n TMS; RT:512.294 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$NAME: b-Alanine
CH$NAME: beta-Alanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₇NO₂
CH$EXACT_MASS: 89.04768
CH$SMILES: NCCC(O)=O
CH$IUPAC: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
CH$LINK: CAS 107-95-9
CH$LINK: CHEBI 16958
CH$LINK: CHEMSPIDER 234
CH$LINK: KEGG C00099
CH$LINK: PUBCHEM CID:239
CH$LINK: INCHIKEY UCMIRNVEIXFBKS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0030823

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$CHROMATOGRAPHY: RETENTION_INDEX 1422.117
AC$CHROMATOGRAPHY: RETENTION_TIME 512.294 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-006t-2920000000-c701f2e5652fa4f35e50
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  85 40 40
  86 764 764
  87 92 92
  88 40 40
  89 10 10
  90 2 2
  91 1 1
  92 1 1
  93 1 1
  94 1 1
  95 12 12
  96 2 2
  97 3 3
  98 7 7
  99 96 96
  100 506 506
  101 111 111
  102 99 99
  103 42 42
  104 10 10
  105 12 12
  106 1 1
  107 1 1
  109 2 2
  110 1 1
  111 2 2
  112 4 4
  113 27 27
  114 31 31
  115 33 33
  116 47 47
  117 103 103
  118 19 19
  119 30 30
  120 4 4
  121 2 2
  125 1 1
  126 4 4
  127 1 1
  128 6 6
  129 28 28
  130 218 218
  131 131 131
  132 45 45
  133 363 363
  134 56 56
  135 29 29
  136 3 3
  137 1 1
  138 3 3
  140 3 3
  141 1 1
  142 29 29
  143 8 8
  144 12 12
  145 6 6
  146 72 72
  147 740 740
  148 122 122
  149 67 67
  150 9 9
  151 2 2
  156 2 2
  157 3 3
  158 15 15
  159 6 6
  160 81 81
  161 17 17
  162 8 8
  163 7 7
  164 1 1
  170 1 1
  171 4 4
  172 33 33
  173 28 28
  174 999 999
  175 189 189
  176 103 103
  177 15 15
  178 4 4
  179 1 1
  186 2 2
  187 5 5
  188 23 23
  189 11 11
  190 13 13
  191 4 4
  192 1 1
  200 4 4
  202 13 13
  203 2 2
  204 15 15
  205 8 8
  206 2 2
  214 2 2
  215 1 1
  216 10 10
  217 4 4
  218 9 9
  219 3 3
  220 1 1
  232 46 46
  233 10 10
  234 5 5
  246 1 1
  247 2 2
  248 666 666
  249 196 196
  250 99 99
  251 20 20
  252 5 5
  262 1 1
  274 1 1
  288 13 13
  289 6 6
  290 160 160
  291 49 49
  292 23 23
  293 5 5
  294 1 1
  304 16 16
  305 6 6
  306 2 2
//