MassBank Record: PR010141



 D-(-)-Penicillamine; GC-EI-TOF; MS; 3 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM 9622
AC$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 //