MassBank Record: PR010063



 L-Methionine sulfone; GC-EI-TOF; MS; 2 TMS; BP:128 
Mass Spectrum
Chemical Structure
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ACCESSION: PR010063
RECORD_TITLE: L-Methionine sulfone; GC-EI-TOF; MS; 2 TMS; BP:128
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$NAME: L-Methionine sulfone CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H11NO4S CH$EXACT_MASS: 181.04088 CH$SMILES: NC(CCS(C)(=O)=O)C(O)=O CH$IUPAC: InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 CH$LINK: CAS 7314-32-1 CH$LINK: NIKKAJI J212.308H
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$CHROMATOGRAPHY: RETENTION_INDEX 1825.4 AC$CHROMATOGRAPHY: RETENTION_TIME 447.598 sec
MS$FOCUSED_ION: BASE_PEAK 128 MS$FOCUSED_ION: DERIVATIVE_FORM C11H27NO4SSi2 MS$FOCUSED_ION: DERIVATIVE_MASS 325.11993 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00b9-7930000000-bf8359c3bdba1ca22a19 PK$NUM_PEAK: 123 PK$PEAK: m/z int. rel.int. 60 25 25 61 35 35 62 4 4 63 15 15 64 8 8 65 6 6 66 8 8 67 2 2 69 1 1 70 14 14 71 8 8 72 31 31 73 846 846 74 87 87 75 150 150 76 15 15 77 31 31 78 2 2 79 15 15 80 4 4 81 2 2 82 5 5 83 12 12 84 10 10 85 11 11 86 16 16 87 7 7 88 3 3 89 3 3 91 2 2 92 1 1 93 2 2 94 1 1 95 1 1 96 4 4 97 2 2 98 15 15 99 5 5 100 55 55 101 10 10 102 8 8 103 12 12 104 2 2 105 3 3 106 1 1 107 1 1 108 1 1 110 2 2 111 1 1 112 14 14 113 3 3 114 27 27 115 13 13 116 5 5 117 12 12 118 3 3 119 3 3 120 1 1 121 2 2 122 4 4 123 1 1 126 7 7 127 3 3 128 999 999 129 133 133 130 75 75 131 20 20 132 13 13 133 28 28 134 5 5 135 3 3 136 4 4 137 37 37 138 4 4 139 4 4 140 2 2 141 5 5 142 2 2 143 1 1 144 4 4 145 1 1 146 2 2 147 92 92 148 16 16 149 10 10 150 1 1 151 1 1 152 2 2 153 1 1 156 5 5 157 3 3 158 6 6 159 2 2 160 1 1 161 1 1 163 1 1 172 1 1 173 3 3 174 2 2 175 1 1 176 1 1 186 1 1 192 4 4 196 5 5 202 118 118 203 24 24 204 11 11 205 1 1 206 1 1 207 1 1 208 311 311 209 44 44 210 28 28 211 7 7 212 1 1 218 14 14 219 2 2 220 3 3 230 1 1 282 4 4 283 1 1 310 2 2 325 1 1 //