MassBank Record: JP002300



 3-METHYL-5-KETOHEXANAL; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002300
RECORD_TITLE: 3-METHYL-5-KETOHEXANAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 3-METHYL-5-KETOHEXANAL CH$NAME: 3-METHYL-5-OXOHEXANAL CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H12O2 CH$EXACT_MASS: 128.08373 CH$SMILES: O=CCC(C)CC(C)=O CH$IUPAC: InChI=1S/C7H12O2/c1-6(3-4-8)5-7(2)9/h4,6H,3,5H2,1-2H3
AC$INSTRUMENT: JEOL JMS-D-3000 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 18 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0673-9100000000-14a9d73f65a5acbe233a PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 31 1.05 11 32 9.08 91 40 2.18 22 41 5.15 52 43 94.74 947 44 4.29 43 55 2.3 23 57 8.81 88 58 88.85 889 59 10.4 104 67 8.66 87 68 99.99 999 69 21.99 220 70 11.03 110 71 31.07 311 72 11.25 113 82 1.9 19 84 3.69 37 85 43.69 437 86 20.93 209 87 1.05 11 95 16.8 168 96 1.26 13 99 1.27 13 100 39.03 390 101 3.35 34 109 3.72 37 110 45.29 453 111 6.01 60 113 6.98 70 128 1.59 16 129 4.73 47 //