MassBank Record: KZ000188



 D-(-)-Penicillamine; GC-EI-TOF; MS; 3 TMS; BP:147 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000188
RECORD_TITLE: D-(-)-Penicillamine; GC-EI-TOF; MS; 3 TMS; BP:147
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_01475_P000142

CH$NAME: D-(-)-Penicillamine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H11NO2S CH$EXACT_MASS: 149.05105 CH$SMILES: OC(=O)[C@H](N)C(C)(C)S CH$IUPAC: InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1 CH$LINK: CAS 52-67-5 CH$LINK: KEGG C07418 CH$LINK: INCHIKEY VVNCNSJFMMFHPL-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID6037069
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 1674.5 AC$CHROMATOGRAPHY: RETENTION_TIME 779.013 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0fr5-1930000000-6ee8522d7087601d49e6 PK$NUM_PEAK: 143 PK$PEAK: m/z int. rel.int. 82 14 14 83 24 24 84 36 36 85 35 35 86 75 75 87 26 26 88 8 8 89 8 8 90 42 42 91 134 134 92 16 16 93 20 20 94 2 2 95 5 5 96 11 11 97 16 16 98 20 20 99 25 25 100 471 471 101 515 515 102 85 85 103 49 49 104 7 7 105 14 14 106 20 20 107 3 3 108 2 2 109 2 2 110 12 12 111 7 7 112 47 47 113 20 20 114 20 20 115 39 39 116 12 12 117 26 26 118 11 11 119 12 12 120 2 2 121 2 2 122 1 1 124 3 3 125 1 1 126 24 24 127 7 7 128 205 205 129 179 179 130 127 127 131 74 74 132 87 87 133 69 69 134 15 15 135 7 7 136 1 1 140 5 5 141 4 4 142 261 261 143 150 150 144 63 63 145 38 38 146 25 25 147 999 999 148 147 147 149 97 97 150 11 11 151 4 4 152 1 1 154 3 3 155 1 1 156 7 7 157 5 5 158 12 12 159 22 22 160 30 30 161 12 12 162 4 4 163 39 39 164 7 7 165 5 5 166 1 1 170 3 3 171 1 1 172 11 11 173 3 3 174 20 20 175 8 8 176 10 10 177 3 3 178 2 2 179 2 2 184 1 1 186 2 2 187 1 1 188 3 3 189 1 1 190 13 13 191 4 4 192 2 2 193 1 1 200 5 5 201 1 1 202 3 3 203 30 30 204 12 12 205 4 4 206 1 1 207 1 1 216 18 18 217 9 9 218 525 525 219 253 253 220 76 76 221 26 26 222 5 5 223 1 1 230 2 2 232 8 8 233 3 3 234 2 2 244 6 6 245 1 1 246 2 2 247 1 1 248 125 125 249 28 28 250 17 17 251 3 3 252 1 1 260 6 6 261 1 1 262 1 1 275 1 1 276 3 3 290 4 4 291 236 236 292 67 67 293 34 34 294 6 6 295 1 1 322 11 11 323 3 3 324 2 2 350 1 1 //

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