MassBank Record: KZ000116



 DL-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP:128 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000116
RECORD_TITLE: DL-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP:128
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_05436_P000044

CH$NAME: Cystathionine CH$NAME: DL-Cystathionine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H14N2O4S CH$EXACT_MASS: 222.06743 CH$SMILES: OC(=O)[C@@H](N)CCSC[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) CH$LINK: CAS 535-34-2 CH$LINK: KEGG C00542 CH$LINK: INCHIKEY ILRYLPWNYFXEMH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50861587
AC$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 1014.76 sec
MS$FOCUSED_ION: BASE_PEAK 128 MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00or-0970000000-b8197a2707f047251eaf PK$NUM_PEAK: 174 PK$PEAK: m/z int. rel.int. 82 3 3 83 5 5 84 6 6 85 11 11 86 25 25 87 12 12 88 54 54 89 5 5 90 5 5 91 7 7 92 1 1 93 2 2 95 1 1 96 2 2 97 2 2 98 14 14 99 6 6 100 304 304 101 52 52 102 29 29 103 35 35 104 5 5 105 11 11 106 1 1 107 1 1 110 2 2 112 17 17 113 5 5 114 70 70 115 47 47 116 31 31 117 26 26 118 11 11 119 9 9 120 2 2 121 1 1 126 14 14 127 9 9 128 999 999 129 160 160 130 79 79 131 40 40 132 57 57 133 59 59 134 13 13 135 6 6 136 1 1 138 23 23 139 3 3 140 1 1 141 2 2 142 5 5 143 3 3 144 11 11 145 4 4 146 17 17 147 304 304 148 102 102 149 40 40 150 9 9 151 2 2 152 1 1 154 1 1 155 1 1 156 12 12 157 3 3 158 9 9 159 9 9 160 203 203 161 40 40 162 42 42 163 17 17 164 5 5 165 2 2 170 1 1 171 1 1 172 18 18 173 5 5 174 31 31 175 9 9 176 41 41 177 7 7 178 4 4 179 1 1 185 1 1 186 5 5 187 2 2 188 42 42 189 13 13 190 17 17 191 6 6 192 2 2 193 1 1 200 4 4 201 2 2 202 82 82 203 32 32 204 22 22 205 9 9 206 6 6 207 2 2 208 1 1 213 1 1 214 2 2 215 1 1 216 55 55 217 17 17 218 989 989 219 255 255 220 108 108 221 20 20 222 6 6 223 3 3 224 1 1 225 1 1 228 3 3 229 2 2 230 27 27 231 8 8 232 37 37 233 9 9 234 11 11 235 3 3 236 3 3 237 1 1 244 10 10 245 145 145 246 39 39 247 16 16 248 5 5 249 7 7 250 4 4 251 1 1 260 14 14 261 8 8 262 14 14 263 4 4 264 4 4 265 1 1 266 8 8 267 1 1 268 1 1 274 15 15 275 5 5 276 3 3 277 4 4 278 222 222 279 61 61 280 35 35 281 7 7 282 2 2 288 18 18 289 6 6 290 4 4 291 77 77 292 88 88 293 47 47 294 17 17 295 5 5 296 1 1 302 5 5 303 2 2 304 5 5 305 2 2 306 1 1 317 1 1 318 1 1 377 1 1 393 4 4 394 1 1 395 1 1 405 2 2 495 3 3 496 1 1 //

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