ACCESSION: MSBNK-Kazusa-KZ000082
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_01704_P000041

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 1441.0
AC$CHROMATOGRAPHY: RETENTION_TIME 657.613 sec

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

PK$SPLASH: splash10-007k-1920000000-9389ee061bd6e9ae3b22
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  82 2 2
  83 7 7
  84 20 20
  85 40 40
  86 762 762
  87 98 98
  88 42 42
  89 9 9
  90 1 1
  91 1 1
  93 1 1
  95 12 12
  96 3 3
  97 3 3
  98 9 9
  99 120 120
  100 623 623
  101 123 123
  102 83 83
  103 43 43
  104 9 9
  105 13 13
  106 2 2
  107 1 1
  109 2 2
  111 1 1
  112 4 4
  113 30 30
  114 36 36
  115 39 39
  116 51 51
  117 101 101
  118 18 18
  119 32 32
  120 5 5
  121 2 2
  125 1 1
  126 3 3
  127 1 1
  128 6 6
  129 33 33
  130 284 284
  131 165 165
  132 55 55
  133 478 478
  134 72 72
  135 34 34
  136 3 3
  137 1 1
  138 3 3
  139 1 1
  140 2 2
  141 1 1
  142 28 28
  143 7 7
  144 12 12
  145 7 7
  146 93 93
  147 971 971
  148 162 162
  149 81 81
  150 9 9
  151 2 2
  155 1 1
  156 2 2
  157 3 3
  158 13 13
  159 4 4
  160 77 77
  161 15 15
  162 7 7
  163 4 4
  164 1 1
  171 2 2
  172 26 26
  173 28 28
  174 999 999
  175 217 217
  176 104 104
  177 13 13
  178 3 3
  179 1 1
  186 1 1
  187 4 4
  188 29 29
  189 12 12
  190 17 17
  191 6 6
  192 2 2
  193 1 1
  200 4 4
  201 1 1
  202 18 18
  203 4 4
  204 21 21
  205 9 9
  206 3 3
  207 1 1
  214 2 2
  215 1 1
  216 11 11
  217 4 4
  218 5 5
  219 3 3
  220 1 1
  221 1 1
  232 53 53
  233 14 14
  234 6 6
  235 1 1
  248 530 530
  249 180 180
  250 96 96
  251 21 21
  252 5 5
  253 1 1
  262 1 1
  265 1 1
  266 1 1
  267 1 1
  268 1 1
  269 1 1
  270 1 1
  271 1 1
  272 1 1
  273 1 1
  274 1 1
  275 1 1
  276 1 1
  277 1 1
  278 1 1
  279 1 1
  288 8 8
  289 5 5
  290 146 146
  291 58 58
  292 27 27
  293 7 7
  294 1 1
  304 32 32
  305 12 12
  306 5 5
  307 1 1
//