MassBank Record: JP007277



 ETHYL (4S)-4-METHYL-3-OXOHEXANOATE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP007277
RECORD_TITLE: ETHYL (4S)-4-METHYL-3-OXOHEXANOATE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: ITO SDEPT. OF CHEM., TOHOKU UNIV., DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ETHYL (4S)-4-METHYL-3-OXOHEXANOATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H16O3 CH$EXACT_MASS: 172.10994 CH$SMILES: CCOC(=O)CC(=O)C([H])(C)CC CH$IUPAC: InChI=1S/C9H16O3/c1-4-7(3)8(10)6-9(11)12-5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 CH$LINK: INCHIKEY KHIHEUAINZCGRS-ZETCQYMHSA-N
AC$INSTRUMENT: HITACHI M-52 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 14 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000b-9200000000-8b2c5043a1f41a1bf546 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 43 4.7 47 45 12.7 127 46 6.7 67 56 1.17 12 57 15.8 158 58 7 70 61 3.1 31 69 1.94 19 71 4.4 44 72 2.3 23 74 2.1 21 83 0.18 2 84 7.3 73 85 86.1 861 88 17.1 171 89 0.54 5 98 99.99 999 99 2.3 23 101 8.3 83 111 1.35 14 115 11.7 117 126 8.6 86 127 1.8 18 129 0.18 2 130 2.6 26 131 1.8 18 143 2.1 21 144 6.81 68 145 2.3 23 157 3.4 34 158 2.1 21 172 6.67 67 173 8 80 //

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