MassBank Record: PR010061



 L-Isoleucine; GC-EI-TOF; MS; 2 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010061
RECORD_TITLE: L-Isoleucine; GC-EI-TOF; MS; 2 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$NAME: L-Isoleucine CH$NAME: 2-Amino-3-methylvaleric acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13NO2 CH$EXACT_MASS: 131.09463 CH$SMILES: CC[C@H](C)[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 CH$LINK: CAS 73-32-5 CH$LINK: CHEBI 17191 CH$LINK: CHEMPDB ILE CH$LINK: KEGG C00407 CH$LINK: NIKKAJI J2.818E CH$LINK: PUBCHEM 3697
AC$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 1286.7 AC$CHROMATOGRAPHY: RETENTION_TIME 311.392 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C12H29NO2Si2 MS$FOCUSED_ION: DERIVATIVE_MASS 275.17368 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-05fr-8910000000-dbb33e0f02ac2ca5fedd PK$NUM_PEAK: 93 PK$PEAK: m/z int. rel.int. 60 22 22 61 17 17 62 1 1 63 1 1 65 1 1 66 7 7 67 2 2 69 24 24 70 13 13 71 7 7 73 999 999 74 111 111 75 81 81 76 7 7 77 7 7 80 1 1 81 1 1 82 3 3 83 3 3 84 13 13 85 8 8 86 43 43 87 7 7 88 3 3 89 2 2 90 9 9 91 1 1 96 6 6 97 5 5 98 9 9 99 7 7 100 139 139 101 26 26 102 44 44 103 22 22 104 3 3 105 4 4 110 1 1 111 1 1 112 4 4 113 2 2 114 21 21 115 11 11 116 9 9 117 13 13 118 4 4 119 6 6 126 2 2 127 1 1 128 17 17 129 8 8 130 15 15 131 15 15 132 22 22 133 28 28 134 6 6 135 2 2 142 14 14 143 9 9 144 4 4 145 1 1 146 6 6 147 107 107 148 18 18 149 9 9 150 1 1 156 4 4 157 1 1 158 710 710 159 121 121 160 41 41 161 4 4 163 3 3 170 12 12 171 2 2 172 1 1 174 3 3 175 1 1 188 1 1 203 6 6 204 1 1 216 1 1 218 166 166 219 36 36 220 16 16 221 2 2 232 35 35 233 12 12 234 5 5 235 1 1 246 1 1 260 9 9 261 2 2 //