MassBank Record: JP003314



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

ACCESSION: JP003314
RECORD_TITLE: DI-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$NAME: DI-ISODECYL PHTHALATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C28H46O4 CH$EXACT_MASS: 446.33961 CH$SMILES: C(OC(=O)c(c1C(=O)OCCCCCCCC(C)C)cccc1)CCCCCCC(C)C CH$IUPAC: InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
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$SPLASH: splash10-0a4j-9703000000-79589a1ce92284702819 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 53 1.5 15 54 20.3 203 55 11.2 112 56 37.4 374 57 1.8 18 65 1.8 18 67 3.1 31 68 0.22 2 69 17.2 172 70 12.9 129 71 27.6 276 72 0.2 2 76 3.1 31 77 2 20 81 1.8 18 82 0.24 2 83 9.3 93 84 7.8 78 85 22.3 223 86 0.2 2 91 2 20 93 1.5 15 96 1.6 16 97 0.54 5 98 3 30 99 6.2 62 101 2.4 24 104 0.3 3 105 2.8 28 111 4.3 43 112 3.9 39 113 0.22 2 121 2 20 123 1.5 15 125 1.8 18 140 0.45 5 141 23.3 233 142 2.8 28 149 99.99 999 150 0.92 9 151 1.5 15 167 21.8 218 168 2 20 205 0.15 2 223 2.6 26 279 5.4 54 289 3.9 39 290 0.24 2 307 65.9 659 308 13.5 135 309 2 20 446 0.22 2 447 2.8 28 //