MassBank Record: KZ000110



 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: KZ000110
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_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 //

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