MassBank Record: PR010152



 DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010152
RECORD_TITLE: DL-threo-beta-Methylaspartic acid; 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$NAME: DL-threo-beta-Methylaspartic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H9NO4 CH$EXACT_MASS: 147.05316 CH$SMILES: OC(=O)C(C)C(N)C(O)=O CH$IUPAC: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10) CH$LINK: CAS 6667-60-3 CH$LINK: NIKKAJI J441.386E
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$CHROMATOGRAPHY: RETENTION_INDEX 1531.6 AC$CHROMATOGRAPHY: RETENTION_TIME 412.735 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C14H33NO4Si3 MS$FOCUSED_ION: DERIVATIVE_MASS 363.17174 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9420000000-ff7579a464059cb2f704 PK$NUM_PEAK: 115 PK$PEAK: m/z int. rel.int. 60 24 24 61 23 23 62 3 3 63 3 3 66 9 9 67 2 2 69 3 3 70 9 9 71 6 6 72 26 26 73 999 999 74 106 106 75 139 139 76 14 14 77 47 47 78 4 4 79 7 7 82 3 3 83 3 3 84 28 28 85 13 13 86 21 21 87 6 6 88 2 2 89 3 3 92 1 1 96 1 1 97 2 2 98 13 13 99 5 5 100 123 123 101 18 18 102 10 10 103 11 11 104 1 1 105 2 2 110 1 1 112 5 5 113 3 3 114 95 95 115 18 18 116 7 7 117 17 17 118 3 3 119 4 4 126 1 1 128 37 37 129 17 17 130 31 31 131 41 41 132 15 15 133 40 40 134 6 6 135 4 4 142 8 8 143 3 3 144 2 2 145 1 1 146 4 4 147 109 109 148 18 18 149 17 17 150 2 2 151 1 1 156 6 6 157 4 4 158 4 4 159 2 2 160 1 1 161 1 1 163 10 10 164 2 2 165 1 1 172 4 4 173 1 1 174 8 8 175 2 2 176 2 2 177 2 2 185 1 1 186 2 2 187 1 1 188 3 3 189 1 1 190 3 3 191 1 1 202 32 32 203 8 8 204 6 6 205 2 2 214 2 2 216 5 5 217 1 1 218 69 69 219 15 15 220 6 6 221 3 3 230 6 6 231 1 1 232 1 1 245 1 1 246 240 240 247 54 54 248 23 23 249 3 3 258 2 2 259 1 1 260 1 1 292 3 3 293 1 1 320 6 6 321 2 2 322 1 1 348 3 3 349 1 1 //