MassBank Record: PR010087



 (+-)-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: PR010087
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$CHROMATOGRAPHY: RETENTION_INDEX 1172.4 AC$CHROMATOGRAPHY: RETENTION_TIME 271.114 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-9100000000-2fa21c692efa9c5ab4f6 PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 60 18 18 61 18 18 62 1 1 63 1 1 64 2 2 65 2 2 66 4 4 67 7 7 68 2 2 69 2 2 70 22 22 71 12 12 72 25 25 73 999 999 74 94 94 75 89 89 76 8 8 77 8 8 79 1 1 80 3 3 81 5 5 82 77 77 83 22 22 84 53 53 85 61 61 86 18 18 87 3 3 88 2 2 89 333 333 90 27 27 91 15 15 92 1 1 93 1 1 94 2 2 97 2 2 98 8 8 99 16 16 100 15 15 101 2 2 102 1 1 103 3 3 105 3 3 110 42 42 111 3 3 112 4 4 113 66 66 114 50 50 115 8 8 116 20 20 117 10 10 118 2 2 126 6 6 127 3 3 128 6 6 129 4 4 130 1 1 140 6 6 141 2 2 142 1 1 143 2 2 144 1 1 154 2 2 156 9 9 157 1 1 158 3 3 172 33 33 173 5 5 174 2 2 184 1 1 189 66 66 190 8 8 191 3 3 200 57 57 201 9 9 202 2 2 203 26 26 204 3 3 205 1 1 216 9 9 217 1 1 //