MassBank Record: JP006527



 HEPTYL ISOPENTANOATE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP006527
RECORD_TITLE: HEPTYL ISOPENTANOATE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: HISAHIRO HAGIWARACHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV., CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: HEPTYL ISOPENTANOATE CH$NAME: HEPTYL ISOVALERATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H24O2 CH$EXACT_MASS: 200.17763 CH$SMILES: CCCCCCCOC(=O)CC(C)C CH$IUPAC: InChI=1S/C12H24O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h11H,4-10H2,1-3H3 CH$LINK: INCHIKEY NPBMPHKEFVCCEY-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI M-80B AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4l-9100000000-220872a425acb868804e PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 27 16.9 169 29 30.23 302 31 1.16 12 39 13.56 136 41 58.87 589 42 19.34 193 43 39.52 395 44 1.25 13 45 1.75 18 53 2.1 21 54 3.6 36 55 28.23 282 56 47.42 474 57 99.99 999 58 4.74 47 59 3.39 34 60 10.82 108 61 20 200 67 1.24 12 68 6.49 65 69 21.02 210 70 38.66 387 71 2.38 24 83 5.08 51 85 64.07 641 86 3.68 37 87 11.46 115 97 1.5 15 98 37.79 378 99 3.03 30 102 5.24 52 103 67.1 671 104 3.05 31 115 1.15 12 143 1.52 15 //