MassBank Record: JP003313



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

ACCESSION: JP003313
RECORD_TITLE: ISOOCTYL ISODECYL PHTHALATE; 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$NAME: ISOOCTYL ISODECYL PHTHALATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C26H42O4 CH$EXACT_MASS: 418.30831 CH$SMILES: c(c1C(=O)OCCCCCC(C)C)(cccc1)C(=O)OCCCCCCCC(C)C CH$IUPAC: InChI=1S/C26H42O4/c1-21(2)15-9-6-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
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$SPLASH: splash10-0002-5910000000-a52d45e8d38ea5457f96 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 43 17.6 176 54 8.2 82 55 7.1 71 56 13.9 139 65 0.9 9 67 1.3 13 68 1.3 13 69 0.51 5 70 5.2 52 71 6.2 62 76 1.8 18 77 0.17 2 82 1.7 17 83 3.4 34 84 2.8 28 85 0.27 3 93 1.1 11 97 1.4 14 99 1.7 17 101 0.12 1 104 1.7 17 105 3 30 111 1.2 12 112 0.27 3 113 1.4 14 121 1.1 11 122 1.1 11 123 0.43 4 140 1.6 16 142 0.9 9 149 99.99 999 150 0.92 9 151 1.2 12 167 2.9 29 261 3.8 38 262 0.12 1 279 15.7 157 280 3.3 33 289 1.6 16 307 1.02 10 308 2 20 390 0.9 9 418 1.1 11 //