ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007331
RECORD_TITLE: ADIPIC ACID DI-2-ETHYLHEXYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ADIPIC ACID DI-2-ETHYLHEXYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₄₂O₄
CH$EXACT_MASS: 370.30831
CH$SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
CH$LINK: CAS 103-23-1
CH$LINK: INCHIKEY SAOKZLXYCUGLFA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020606

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-06vl-9700000000-a1893b9ef5a3a647a25a
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  27 4.52 45
  28 3.86 39
  29 13.47 135
  39 2.6 26
  41 24.93 249
  42 5.23 52
  43 30.39 304
  44 1.04 10
  53 1.21 12
  54 1.56 16
  55 26.12 261
  56 12.13 121
  57 54.42 544
  58 2.61 26
  59 2.56 26
  67 1.57 16
  68 1.39 14
  69 38.9 389
  70 33.46 335
  71 1.92 19
  72 1.42 14
  82 2.49 25
  83 13.18 132
  84 8.05 81
  85 1.47 15
  87 7.01 70
  97 1.3 13
  100 4.95 50
  101 9.08 91
  102 3.34 33
  111 10.86 109
  112 43.18 432
  113 20.64 206
  114 1.8 18
  128 4.88 49
  129 99.99 999
  130 7.37 74
  131 1 10
  142 2.04 20
  146 2.91 29
  147 22.11 221
  148 1.31 13
  157 1.11 11
  160 1.09 11
  199 2.06 21
  213 1.75 18
  241 12.14 121
  242 1.92 19
  258 1.04 10
  259 11.5 115
  260 1.8 18
//