MassBank Record: JP002421



 (3R,6S)-3-HYDROXY-6-METHYL-7-OCTENOIC ACID; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002421
RECORD_TITLE: (3R,6S)-3-HYDROXY-6-METHYL-7-OCTENOIC ACID; 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$NAME: (3R,6S)-3-HYDROXY-6-METHYL-7-OCTENOIC ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H16O3 CH$EXACT_MASS: 172.10994 CH$SMILES: C=CC([H])(C)CCC([H])(O)CC(O)=O CH$IUPAC: InChI=1S/C9H16O3/c1-3-7(2)4-5-8(10)6-9(11)12/h3,7-8,10H,1,4-6H2,2H3,(H,11,12)/t7-,8-/m1/s1
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$SPLASH: splash10-014j-9700000000-aff79dea0f5b4f96d8b6 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 43 6.8 68 56 17.1 171 68 17.1 171 69 3.71 37 70 2 20 71 11.4 114 80 2 20 83 1.4 14 84 2 20 86 3.1 31 89 37.1 371 92 0.43 4 94 10.3 103 95 99.99 999 98 5.1 51 99 0.2 2 102 40 400 108 15.7 157 109 2.9 29 111 0.37 4 112 5.1 51 115 94.3 943 122 2.9 29 125 0.43 4 126 2.6 26 136 5.7 57 154 6 60 //