MassBank Record: PR010117



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

ACCESSION: PR010117
RECORD_TITLE: Cysteinylglycine; 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$NAME: Cysteinylglycine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H10N2O3S CH$EXACT_MASS: 178.04121 CH$SMILES: OC(=O)CNC(=O)C(N)CS CH$IUPAC: InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 CH$LINK: CAS 19246-18-5
AC$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 2044.8 AC$CHROMATOGRAPHY: RETENTION_TIME 489.955 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C{5+3*n}H{10+8*n}N2O3SSi{n} MS$FOCUSED_ION: DERIVATIVE_MASS 178.04121+72.03953*n MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9440000000-ff8b27f3afc92193d83a PK$NUM_PEAK: 139 PK$PEAK: m/z int. rel.int. 60 15 15 61 19 19 62 2 2 63 2 2 66 1 1 67 2 2 69 1 1 70 11 11 71 7 7 72 37 37 73 999 999 74 110 110 75 133 133 76 16 16 77 28 28 78 3 3 79 9 9 81 4 4 82 2 2 83 3 3 84 6 6 85 11 11 86 28 28 87 8 8 88 13 13 89 5 5 90 6 6 91 28 28 92 4 4 93 5 5 95 1 1 97 1 1 98 8 8 99 4 4 100 115 115 101 39 39 102 27 27 103 7 7 104 4 4 105 7 7 106 6 6 107 1 1 112 2 2 113 7 7 114 15 15 115 31 31 116 61 61 117 17 17 118 7 7 119 8 8 120 2 2 121 1 1 125 2 2 126 1 1 127 2 2 128 4 4 129 11 11 130 26 26 131 10 10 132 79 79 133 17 17 134 8 8 135 2 2 140 1 1 141 11 11 142 9 9 143 4 4 144 3 3 145 2 2 146 22 22 147 38 38 148 40 40 149 11 11 150 3 3 151 1 1 153 1 1 154 2 2 155 5 5 156 4 4 157 17 17 158 34 34 159 6 6 160 5 5 161 1 1 162 1 1 163 2 2 169 1 1 170 1 1 171 2 2 172 5 5 173 1 1 174 2 2 176 3 3 177 1 1 183 1 1 184 1 1 185 14 14 186 3 3 187 2 2 188 2 2 189 1 1 190 1 1 199 1 1 201 1 1 202 1 1 203 1 1 204 6 6 205 1 1 206 1 1 215 1 1 216 1 1 217 1 1 218 1 1 219 3 3 220 500 500 221 101 101 222 72 72 223 11 11 224 4 4 232 5 5 233 1 1 247 1 1 248 1 1 260 2 2 262 1 1 272 1 1 273 3 3 274 1 1 275 73 73 276 16 16 277 6 6 278 1 1 289 1 1 290 3 3 361 1 1 378 1 1 379 8 8 380 2 2 381 1 1 //