ACCESSION: MSBNK-RIKEN-PR010078
RECORD_TITLE: beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: beta-Alanine
CH$NAME: 3-Aminopropanoate
CH$NAME: 3-Aminopropionic acid
CH$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$LINK: CHEMPDB BAL
CH$LINK: KEGG C00099
CH$LINK: NIKKAJI J4.070C
CH$LINK: PUBCHEM 3399
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$CHROMATOGRAPHY: RETENTION_INDEX 1422
AC$CHROMATOGRAPHY: RETENTION_TIME 350.859 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C12H31NO2Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 305.16626
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-8930000000-c4f8138d4cb7f1ea851a
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  60 22 22
  61 18 18
  62 1 1
  63 1 1
  66 13 13
  67 1 1
  69 1 1
  70 17 17
  71 12 12
  72 34 34
  73 999 999
  74 91 91
  75 86 86
  76 7 7
  77 13 13
  78 1 1
  79 3 3
  83 2 2
  84 7 7
  85 13 13
  86 310 310
  87 34 34
  88 14 14
  89 2 2
  95 5 5
  96 1 1
  97 1 1
  98 2 2
  99 33 33
  100 210 210
  101 39 39
  102 30 30
  103 12 12
  104 2 2
  105 3 3
  112 1 1
  113 10 10
  114 11 11
  115 12 12
  116 16 16
  117 33 33
  118 5 5
  119 10 10
  120 1 1
  126 1 1
  128 1 1
  129 9 9
  130 87 87
  131 50 50
  132 17 17
  133 139 139
  134 21 21
  135 10 10
  136 1 1
  138 1 1
  140 1 1
  142 12 12
  143 2 2
  144 4 4
  145 2 2
  146 32 32
  147 322 322
  148 50 50
  149 26 26
  150 3 3
  157 1 1
  158 5 5
  159 1 1
  160 26 26
  161 5 5
  162 2 2
  163 2 2
  171 1 1
  172 12 12
  173 9 9
  174 490 490
  175 91 91
  176 48 48
  177 5 5
  178 1 1
  187 1 1
  188 8 8
  189 3 3
  190 4 4
  191 1 1
  200 1 1
  202 4 4
  203 1 1
  204 5 5
  205 2 2
  206 1 1
  216 3 3
  217 1 1
  218 2 2
  219 1 1
  232 21 21
  233 4 4
  234 2 2
  248 323 323
  249 93 93
  250 47 47
  251 9 9
  252 2 2
  288 5 5
  289 2 2
  290 88 88
  291 25 25
  292 12 12
  293 2 2
  304 8 8
  305 2 2
  306 1 1
//