MassBank Record: PR010026



 L(+)-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010026
RECORD_TITLE: L(+)-Cystathionine; GC-EI-TOF; MS; 4 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$NAME: Cystathionine CH$NAME: L(+)-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$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 CH$LINK: CAS 535-34-2 CH$LINK: CHEBI 17755 CH$LINK: KEGG C00542 CH$LINK: NIKKAJI J410.855H CH$LINK: PUBCHEM 3823
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$CHROMATOGRAPHY: RETENTION_INDEX 2196 AC$CHROMATOGRAPHY: RETENTION_TIME 519.952 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C19H46N2O4SSi4 MS$FOCUSED_ION: DERIVATIVE_MASS 510.22553 MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00fr-8950000000-640b4294e37e5a01048d PK$NUM_PEAK: 158 PK$PEAK: m/z int. rel.int. 60 13 13 61 15 15 62 1 1 63 2 2 66 4 4 67 1 1 69 1 1 70 17 17 71 5 5 72 22 22 73 999 999 74 101 101 75 93 93 76 9 9 77 28 28 78 2 2 79 5 5 82 2 2 83 5 5 84 7 7 85 8 8 86 16 16 87 9 9 88 33 33 89 4 4 90 4 4 91 5 5 92 1 1 93 2 2 95 1 1 96 1 1 97 1 1 98 8 8 99 4 4 100 179 179 101 29 29 102 16 16 103 17 17 104 3 3 105 5 5 110 1 1 112 12 12 113 3 3 114 39 39 115 29 29 116 20 20 117 17 17 118 6 6 119 5 5 120 1 1 126 8 8 127 5 5 128 558 558 129 83 83 130 38 38 131 18 18 132 25 25 133 26 26 134 6 6 135 2 2 138 15 15 139 2 2 140 1 1 141 1 1 142 2 2 143 1 1 144 6 6 145 2 2 146 8 8 147 132 132 148 39 39 149 16 16 150 3 3 151 1 1 155 1 1 156 5 5 157 1 1 158 4 4 159 3 3 160 79 79 161 16 16 162 18 18 163 7 7 164 2 2 165 1 1 172 7 7 173 2 2 174 12 12 175 3 3 176 21 21 177 3 3 178 1 1 186 2 2 187 1 1 188 19 19 189 5 5 190 7 7 191 2 2 192 1 1 200 2 2 202 42 42 203 16 16 204 12 12 205 5 5 206 3 3 207 1 1 214 1 1 216 25 25 217 6 6 218 388 388 219 96 96 220 38 38 221 7 7 222 1 1 223 1 1 228 1 1 230 10 10 231 3 3 232 13 13 233 3 3 234 3 3 235 1 1 236 1 1 244 3 3 245 63 63 246 17 17 247 6 6 248 1 1 249 2 2 250 1 1 260 5 5 261 3 3 262 5 5 263 1 1 264 1 1 266 3 3 274 6 6 275 2 2 276 1 1 277 1 1 278 89 89 279 24 24 280 13 13 281 2 2 288 7 7 289 2 2 290 1 1 291 34 34 292 34 34 293 18 18 294 6 6 295 2 2 302 1 1 304 1 1 393 1 1 495 1 1 510 3 3 511 1 1 //