ACCESSION: MSBNK-Kazusa-KZ000188
RECORD_TITLE: D-(-)-Penicillamine; GC-EI-TOF; MS; 3 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, 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
//