MassBank Record: KZ000082



 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: KZ000082
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_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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)