MassBank Record: PR010088



 (+-)-3-Methyl-2-oxovaleric acid; GC-EI-TOF; MS; 3 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010088
RECORD_TITLE: (+-)-3-Methyl-2-oxovaleric acid; 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$NAME: (+-)-3-Methyl-2-oxovaleric acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H9O3 CH$EXACT_MASS: 129.05517 CH$SMILES: CCC(C)C(=O)C([O-1])=O CH$IUPAC: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 CH$LINK: CAS 66872-74-0 CH$LINK: NIKKAJI J311.521F
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$CHROMATOGRAPHY: RETENTION_INDEX 1191.1 AC$CHROMATOGRAPHY: RETENTION_TIME 278.044 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C15H33O3Si3 MS$FOCUSED_ION: DERIVATIVE_MASS 345.17375 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9100000000-869712352ee331b092ad PK$NUM_PEAK: 84 PK$PEAK: m/z int. rel.int. 60 15 15 61 17 17 62 1 1 63 1 1 64 2 2 65 1 1 66 3 3 67 5 5 68 2 2 69 2 2 70 20 20 71 10 10 72 23 23 73 999 999 74 96 96 75 98 98 76 8 8 77 10 10 78 1 1 79 2 2 80 3 3 81 6 6 82 77 77 83 18 18 84 58 58 85 42 42 86 28 28 87 4 4 88 2 2 89 182 182 90 16 16 91 9 9 92 1 1 93 1 1 96 1 1 97 3 3 98 8 8 99 13 13 100 13 13 101 3 3 102 1 1 103 3 3 105 3 3 110 39 39 111 3 3 112 6 6 113 55 55 114 41 41 115 26 26 116 4 4 117 8 8 118 1 1 126 6 6 127 3 3 128 9 9 129 26 26 130 3 3 131 1 1 140 10 10 141 7 7 142 4 4 143 2 2 144 1 1 154 2 2 156 9 9 157 3 3 158 2 2 160 2 2 172 25 25 173 4 4 174 2 2 184 1 1 187 1 1 189 53 53 190 7 7 191 2 2 200 59 59 201 9 9 202 3 3 203 24 24 204 3 3 216 54 54 217 8 8 218 2 2 //