MassBank Record: KZ000227



 L-Homocysteine; GC-EI-TOF; MS; 3 TMS; BP:128 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000227
RECORD_TITLE: L-Homocysteine; GC-EI-TOF; MS; 3 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_01563_P000113

CH$NAME: L-Homocysteine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO2S CH$EXACT_MASS: 135.03540 CH$SMILES: SCCC(N)C(O)=O CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 CH$LINK: CAS 462-10-2 CH$LINK: KEGG C01817 CH$LINK: INCHIKEY FFFHZYDWPBMWHY-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID3041039
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 2603.4 AC$CHROMATOGRAPHY: RETENTION_TIME 1130.49 sec
MS$FOCUSED_ION: BASE_PEAK 128 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-004i-0920000000-20fbffbe76510c066e6f PK$NUM_PEAK: 142 PK$PEAK: m/z int. rel.int. 82 6 6 83 4 4 84 18 18 85 13 13 86 24 24 87 20 20 88 107 107 89 13 13 90 18 18 91 21 21 92 4 4 93 4 4 94 1 1 95 1 1 96 3 3 97 3 3 98 18 18 99 6 6 100 177 177 101 28 28 102 17 17 103 44 44 104 6 6 105 24 24 106 3 3 107 3 3 110 2 2 111 1 1 112 17 17 113 4 4 114 54 54 115 30 30 116 10 10 117 16 16 118 19 19 119 19 19 120 3 3 121 2 2 122 1 1 126 12 12 127 3 3 128 999 999 129 148 148 130 64 64 131 28 28 132 32 32 133 42 42 134 9 9 135 5 5 136 1 1 140 1 1 141 2 2 142 2 2 143 1 1 144 6 6 145 2 2 146 16 16 147 157 157 148 26 26 149 18 18 150 2 2 151 1 1 156 4 4 157 2 2 158 5 5 159 3 3 160 380 380 161 90 90 162 87 87 163 14 14 164 6 6 165 2 2 172 13 13 173 3 3 174 9 9 175 2 2 176 1 1 177 1 1 186 1 1 188 22 22 189 4 4 190 8 8 191 4 4 192 2 2 193 1 1 194 5 5 195 1 1 198 1 1 200 1 1 202 28 28 203 8 8 204 4 4 205 2 2 206 7 7 207 1 1 208 1 1 212 1 1 216 3 3 217 1 1 218 130 130 219 31 31 220 13 13 221 3 3 222 7 7 223 3 3 224 1 1 229 1 1 230 1 1 232 2 2 234 8 8 235 2 2 236 2 2 244 3 3 245 1 1 246 4 4 247 1 1 248 2 2 250 1 1 260 1 1 261 1 1 262 3 3 263 1 1 274 2 2 275 1 1 276 1 1 277 9 9 278 237 237 279 64 64 280 35 35 281 7 7 282 2 2 291 5 5 292 1 1 308 1 1 311 1 1 312 23 23 313 5 5 314 4 4 336 1 1 338 2 2 351 2 2 439 1 1 //

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