MassBank Record: JP002425



 ETHYL 3,7-DIHYDROXY-6-METHYLHEPTANOATE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002425
RECORD_TITLE: ETHYL 3,7-DIHYDROXY-6-METHYLHEPTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ETHYL 3,7-DIHYDROXY-6-METHYLHEPTANOATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H20O4 CH$EXACT_MASS: 204.13616 CH$SMILES: CCOC(=O)CC(O)CCC(C)CO CH$IUPAC: InChI=1S/C10H20O4/c1-3-14-10(13)6-9(12)5-4-8(2)7-11/h8-9,11-12H,3-7H2,1-2H3
AC$INSTRUMENT: HITACHI M-52 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 13.5 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05mk-6900000000-52d1abf4c8caf027ebfa PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 43 9.8 98 45 2.7 27 56 2.4 24 61 0.32 3 69 5.6 56 70 6.8 68 71 5.1 51 72 0.2 2 74 2.4 24 75 7.8 78 81 7.6 76 82 0.29 3 83 4.9 49 85 3.2 32 86 1.7 17 88 0.83 8 89 15.1 151 94 3.2 32 95 18.2 182 96 0.44 4 97 2 20 98 10 100 99 99.99 999 101 0.46 5 102 3.9 39 109 3.4 34 110 5.9 59 111 0.17 2 112 18.2 182 113 2.2 22 115 11.2 112 116 0.54 5 117 87 870 118 15.6 156 119 2.9 29 122 0.22 2 127 6.3 63 129 2.2 22 130 33.8 338 131 0.37 4 140 4.9 49 141 19.5 195 156 67.5 675 157 1.46 15 168 9.3 93 169 2.4 24 173 3.7 37 174 0.39 4 185 2.2 22 204 9.8 98 //