MassBank Record: PR010118



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

ACCESSION: PR010118
RECORD_TITLE: DL-Homocysteine; 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$NAME: DL-Homocysteine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO2S CH$EXACT_MASS: 135.03540 CH$SMILES: SCCC(N)C(O)=O CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) CH$LINK: CAS 454-29-5
AC$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 1656.6 AC$CHROMATOGRAPHY: RETENTION_TIME 408.148 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C13H33NO2SSi3 MS$FOCUSED_ION: DERIVATIVE_MASS 351.15398 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9730000000-952f5d413ee77e474820 PK$NUM_PEAK: 122 PK$PEAK: m/z int. rel.int. 60 15 15 61 13 13 62 1 1 63 2 2 66 4 4 67 1 1 69 1 1 70 10 10 71 6 6 72 22 22 73 999 999 74 89 89 75 84 84 76 8 8 77 22 22 78 1 1 79 3 3 82 2 2 83 7 7 84 5 5 85 6 6 86 10 10 87 5 5 88 2 2 89 1 1 90 6 6 91 15 15 92 2 2 93 3 3 96 2 2 97 2 2 98 10 10 99 3 3 100 93 93 101 21 21 102 11 11 103 10 10 104 2 2 105 4 4 106 1 1 110 1 1 112 10 10 113 3 3 114 33 33 115 12 12 116 4 4 117 10 10 118 6 6 119 96 96 120 10 10 121 8 8 126 7 7 127 3 3 128 418 418 129 62 62 130 29 29 131 15 15 132 13 13 133 26 26 134 4 4 135 3 3 140 1 1 142 1 1 144 3 3 145 1 1 146 5 5 147 93 93 148 16 16 149 12 12 150 1 1 156 1 1 157 1 1 158 2 2 159 1 1 160 4 4 161 2 2 162 6 6 163 5 5 164 1 1 165 1 1 172 7 7 173 4 4 174 5 5 175 1 1 176 1 1 179 1 1 186 1 1 188 3 3 189 2 2 190 1 1 191 1 1 200 2 2 202 24 24 203 7 7 204 3 3 205 1 1 216 1 1 218 21 21 219 44 44 220 9 9 221 4 4 230 7 7 231 2 2 232 7 7 233 1 1 234 230 230 235 50 50 236 30 30 237 4 4 238 1 1 245 4 4 246 5 5 261 9 9 262 2 2 263 1 1 308 9 9 309 3 3 310 2 2 336 1 1 351 14 14 352 4 4 353 2 2 //