ACCESSION: MSBNK-RIKEN-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$LINK: PUBCHEM 9622
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 2415.6
AC$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
//