MassBank Record: JP003397



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

ACCESSION: JP003397
RECORD_TITLE: DIMETHYL ITACONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: DIMETHYL ITACONATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H10O4 CH$EXACT_MASS: 158.05791 CH$SMILES: COC(=O)CC(=C)C(=O)OC CH$IUPAC: InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
AC$INSTRUMENT: JEOL JMS-01-SG-2 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a6s-9400000000-84298f081f2a4d48a548 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 44 4.5 45 45 11.5 115 53 4.7 47 54 22.5 225 55 3 30 56 2 20 58 99.99 999 59 2.6 26 67 7.8 78 68 16.1 161 69 2.99 30 70 2.4 24 71 14.6 146 72 2.4 24 81 0.22 2 82 3.5 35 83 6.8 68 85 2.4 24 87 0.2 2 95 3.5 35 98 6.6 66 99 48.1 481 100 0.35 4 101 1.8 18 113 13.6 136 115 3 30 126 5.61 56 127 67.5 675 128 5.9 59 130 7 70 143 0.57 6 158 11.9 119 159 2.2 22 //