ACCESSION: MSBNK-Kazusa-KZ000111
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_P000051

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 668.512 sec

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

PK$SPLASH: splash10-006t-1940000000-49f1b7c80f35cbcf102e
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  83 2 2
  84 4 4
  85 12 12
  86 343 343
  87 29 29
  88 9 9
  89 1 1
  95 4 4
  97 1 1
  98 2 2
  99 36 36
  100 264 264
  101 32 32
  102 21 21
  103 11 11
  104 1 1
  105 3 3
  112 1 1
  113 10 10
  114 10 10
  115 11 11
  116 13 13
  117 30 30
  118 4 4
  119 9 9
  120 1 1
  126 1 1
  128 2 2
  129 10 10
  130 108 108
  131 63 63
  132 20 20
  133 183 183
  134 20 20
  135 9 9
  138 1 1
  140 1 1
  142 17 17
  143 4 4
  144 6 6
  145 3 3
  146 35 35
  147 560 560
  148 68 68
  149 32 32
  150 3 3
  151 1 1
  157 1 1
  158 6 6
  159 1 1
  160 32 32
  161 5 5
  162 2 2
  163 2 2
  170 1 1
  171 2 2
  172 24 24
  173 19 19
  174 999 999
  175 153 153
  176 62 62
  177 7 7
  178 1 1
  187 2 2
  188 15 15
  189 5 5
  190 6 6
  191 2 2
  200 1 1
  202 6 6
  203 1 1
  204 7 7
  205 3 3
  206 1 1
  214 1 1
  216 4 4
  217 1 1
  218 2 2
  219 1 1
  232 23 23
  233 4 4
  234 1 1
  246 1 1
  248 770 770
  249 183 183
  250 56 56
  251 10 10
  252 2 2
  262 1 1
  274 1 1
  288 16 16
  289 2 2
  290 246 246
  291 57 57
  292 26 26
  293 4 4
  304 13 13
  305 3 3
  306 1 1
//