ACCESSION: MSBNK-RIKEN-PR010141
RECORD_TITLE: D-(-)-Penicillamine; GC-EI-TOF; MS; 3 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$CHROMATOGRAPHY: RETENTION_INDEX 1627.4
AC$CHROMATOGRAPHY: RETENTION_TIME 396.598 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C14H35NO2SSi3
MS$FOCUSED_ION: DERIVATIVE_MASS 365.16963
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9520000000-1ac6006c4f882c72292b
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  60 12 12
  61 8 8
  62 1 1
  63 1 1
  66 2 2
  67 1 1
  69 2 2
  70 17 17
  71 7 7
  72 15 15
  73 999 999
  74 88 88
  75 67 67
  76 6 6
  77 20 20
  78 1 1
  79 2 2
  82 2 2
  83 4 4
  84 4 4
  85 5 5
  86 11 11
  87 4 4
  88 1 1
  89 1 1
  90 5 5
  91 17 17
  92 2 2
  93 2 2
  96 1 1
  97 2 2
  98 3 3
  99 4 4
  100 78 78
  101 98 98
  102 15 15
  103 8 8
  104 1 1
  105 2 2
  106 2 2
  110 1 1
  111 1 1
  112 6 6
  113 3 3
  114 3 3
  115 5 5
  116 2 2
  117 4 4
  118 1 1
  119 2 2
  126 4 4
  127 1 1
  128 38 38
  129 38 38
  130 26 26
  131 12 12
  132 14 14
  133 12 12
  134 2 2
  135 1 1
  142 51 51
  143 29 29
  144 11 11
  145 6 6
  146 4 4
  147 193 193
  148 27 27
  149 17 17
  150 2 2
  156 1 1
  157 1 1
  158 1 1
  159 3 3
  160 4 4
  161 2 2
  163 5 5
  164 1 1
  172 2 2
  174 3 3
  175 1 1
  176 1 1
  190 2 2
  203 5 5
  204 2 2
  216 2 2
  217 1 1
  218 106 106
  219 57 57
  220 15 15
  221 5 5
  232 1 1
  244 1 1
  248 25 25
  249 5 5
  250 3 3
  260 1 1
  291 56 56
  292 15 15
  293 7 7
  294 1 1
  322 2 2
//