ACCESSION: MSBNK-Kazusa-KZ000110
RECORD_TITLE: beta-Alanine; 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_05006_P000050

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: KEGG C00099
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 666.262 sec

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

PK$SPLASH: splash10-0fdt-2930000000-5799fddb7fac04d22372
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  82 1 1
  83 7 7
  84 11 11
  85 36 36
  86 671 671
  87 91 91
  88 37 37
  89 7 7
  90 1 1
  95 11 11
  96 4 4
  97 3 3
  98 7 7
  99 99 99
  100 434 434
  101 87 87
  102 59 59
  103 28 28
  104 7 7
  105 8 8
  106 1 1
  109 2 2
  110 1 1
  111 1 1
  112 3 3
  113 15 15
  114 23 23
  115 23 23
  116 33 33
  117 58 58
  118 13 13
  119 20 20
  120 4 4
  121 2 2
  122 1 1
  123 1 1
  124 1 1
  125 1 1
  126 2 2
  127 1 1
  128 4 4
  129 13 13
  130 162 162
  131 83 83
  132 30 30
  133 211 211
  134 46 46
  135 21 21
  136 4 4
  137 2 2
  138 3 3
  139 1 1
  140 2 2
  141 1 1
  142 17 17
  143 5 5
  144 8 8
  145 5 5
  146 38 38
  147 455 455
  148 82 82
  149 39 39
  150 6 6
  151 2 2
  156 1 1
  157 1 1
  158 9 9
  159 3 3
  160 32 32
  161 8 8
  162 3 3
  163 2 2
  171 1 1
  172 17 17
  173 17 17
  174 999 999
  175 207 207
  176 85 85
  177 12 12
  178 3 3
  186 1 1
  187 3 3
  188 22 22
  189 11 11
  190 18 18
  191 7 7
  192 3 3
  193 1 1
  200 3 3
  201 1 1
  202 8 8
  203 2 2
  204 18 18
  205 9 9
  206 4 4
  207 1 1
  214 2 2
  215 2 2
  216 9 9
  217 4 4
  218 4 4
  219 4 4
  220 1 1
  221 1 1
  228 1 1
  229 1 1
  231 1 1
  232 64 64
  233 15 15
  234 6 6
  235 1 1
  247 2 2
  248 551 551
  249 216 216
  250 179 179
  251 39 39
  252 10 10
  253 1 1
  262 2 2
  263 1 1
  264 1 1
  265 1 1
  266 2 2
  267 2 2
  268 2 2
  269 1 1
  270 1 1
  271 1 1
  272 1 1
  273 1 1
  274 2 2
  275 2 2
  276 2 2
  277 1 1
  278 1 1
  279 1 1
  280 1 1
  281 1 1
  288 1 1
  289 7 7
  290 62 62
  291 63 63
  292 32 32
  293 8 8
  294 2 2
  304 56 56
  305 21 21
  306 10 10
  307 2 2
//