MassBank Record: KZ000042



 L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP:232 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000042
RECORD_TITLE: L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP:232
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_01551_P000135

CH$NAME: L-Aspartic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H7NO4 CH$EXACT_MASS: 133.03751 CH$SMILES: OC(=O)CC(N)C(O)=O CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CH$LINK: CAS 56-84-8 CH$LINK: KEGG C00049 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621
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 1567.5 AC$CHROMATOGRAPHY: RETENTION_TIME 730.212 sec
MS$FOCUSED_ION: BASE_PEAK 232 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0f89-0960000000-5a6a6cb21e9fc0875f84 PK$NUM_PEAK: 137 PK$PEAK: m/z int. rel.int. 82 3 3 83 4 4 84 13 13 85 9 9 86 18 18 87 8 8 88 6 6 89 6 6 90 1 1 91 2 2 96 1 1 97 1 1 98 24 24 99 20 20 100 748 748 101 88 88 102 40 40 103 33 33 104 4 4 105 6 6 110 1 1 112 2 2 113 4 4 114 13 13 115 39 39 116 21 21 117 143 143 118 19 19 119 26 26 120 3 3 121 1 1 126 2 2 127 1 1 128 18 18 129 12 12 130 63 63 131 54 54 132 40 40 133 102 102 134 21 21 135 12 12 136 2 2 137 1 1 140 2 2 141 2 2 142 45 45 143 19 19 144 19 19 145 7 7 146 14 14 147 473 473 148 85 85 149 69 69 150 9 9 151 4 4 152 1 1 154 1 1 155 1 1 156 1 1 157 2 2 158 8 8 159 5 5 160 11 11 161 5 5 162 2 2 163 29 29 164 7 7 165 3 3 166 1 1 170 2 2 171 4 4 172 18 18 173 7 7 174 27 27 175 7 7 176 6 6 177 8 8 178 2 2 179 1 1 184 2 2 185 1 1 186 2 2 187 1 1 188 94 94 189 27 27 190 17 17 191 7 7 192 2 2 193 2 2 200 3 3 201 1 1 202 94 94 203 23 23 204 28 28 205 9 9 206 4 4 207 2 2 208 1 1 214 2 2 215 2 2 216 46 46 217 12 12 218 220 220 219 47 47 220 21 21 221 9 9 222 2 2 223 1 1 230 4 4 231 4 4 232 999 999 233 226 226 234 92 92 235 17 17 236 3 3 244 8 8 245 8 8 246 5 5 247 1 1 259 1 1 262 3 3 263 1 1 264 1 1 292 18 18 293 6 6 294 3 3 306 33 33 307 14 14 308 6 6 309 1 1 316 1 1 334 16 16 335 5 5 336 2 2 349 7 7 350 2 2 351 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)