MassBank Record: PR010142



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

ACCESSION: PR010142
RECORD_TITLE: D-(-)-Penicillamine; GC-EI-TOF; MS; n 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$NAME: D-(-)-Penicillamine CH$NAME: 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: NIKKAJI J9.116B CH$LINK: PUBCHEM 9622
AC$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 2415.6 AC$CHROMATOGRAPHY: RETENTION_TIME 551.17 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C{5+3*n}H{11+8*n}NO2SSi{n} MS$FOCUSED_ION: DERIVATIVE_MASS 149.05105+72.03953*n MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9640000000-736237ccaaa4ef171daa PK$NUM_PEAK: 142 PK$PEAK: m/z int. rel.int. 60 17 17 61 9 9 62 1 1 63 1 1 64 1 1 66 1 1 67 2 2 68 1 1 69 5 5 70 43 43 71 34 34 72 22 22 73 999 999 74 120 120 75 80 80 76 8 8 77 21 21 78 1 1 82 5 5 83 13 13 84 6 6 85 8 8 86 14 14 87 5 5 88 1 1 89 2 2 90 2 2 91 6 6 92 1 1 93 1 1 96 1 1 97 3 3 98 18 18 99 7 7 100 156 156 101 29 29 102 15 15 103 8 8 104 2 2 105 12 12 106 1 1 107 2 2 110 2 2 111 1 1 112 12 12 113 8 8 114 3 3 115 14 14 116 3 3 117 9 9 118 4 4 119 3 3 120 1 1 121 1 1 126 8 8 127 4 4 128 115 115 129 19 19 130 17 17 131 12 12 132 21 21 133 17 17 134 3 3 135 2 2 140 2 2 141 1 1 142 79 79 143 128 128 144 31 31 145 19 19 146 6 6 147 83 83 148 17 17 149 9 9 150 1 1 155 1 1 156 3 3 157 2 2 158 2 2 159 8 8 160 9 9 161 4 4 162 1 1 163 9 9 164 1 1 165 1 1 170 4 4 171 1 1 172 4 4 173 1 1 174 21 21 175 5 5 176 6 6 177 2 2 179 1 1 186 1 1 187 1 1 188 2 2 190 3 3 202 5 5 203 25 25 204 5 5 205 2 2 206 2 2 216 15 15 217 8 8 218 217 217 219 56 56 220 22 22 221 4 4 222 1 1 229 1 1 230 2 2 232 6 6 233 2 2 234 1 1 244 4 4 245 1 1 248 1 1 250 2 2 251 1 1 260 84 84 261 20 20 262 8 8 268 1 1 276 3 3 277 1 1 278 1 1 289 5 5 290 2 2 291 47 47 292 152 152 293 43 43 294 27 27 295 5 5 296 2 2 324 2 2 366 5 5 367 1 1 368 1 1 619 1 1 729 1 1 //