MassBank Record: KZ000111



 beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP:174 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000111
RECORD_TITLE: beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP:174
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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