ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007420
RECORD_TITLE: ADIPIC ACID DIISOPROPYL ESTER; CI-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$NAME: ADIPIC ACID DIISOPROPYL ESTER
CH$NAME: HEXANEDIOIC ACID DIISOPROPYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₂O₄
CH$EXACT_MASS: 230.15181
CH$SMILES: CC(C)OC(=O)CCCCC(=O)OC(C)C
CH$IUPAC: InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
CH$LINK: INCHIKEY ZDQWESQEGGJUCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5027641

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-0089-0970000000-609857f7f208ed31e644
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  73 0.8 8
  83 0.68 7
  87 1.23 12
  100 1.64 16
  101 1.72 17
  102 1.1 11
  111 1.92 19
  128 1.28 13
  129 16.8 168
  130 1.24 12
  142 0.94 9
  145 0.69 7
  147 4.32 43
  157 0.52 5
  167 0.65 7
  169 4.69 47
  170 0.81 8
  171 65.13 651
  172 6.91 69
  173 0.76 8
  187 1.35 14
  188 0.69 7
  189 23.12 231
  190 2.28 23
  229 1.31 13
  230 0.85 9
  231 99.99 999
  232 13.48 135
  233 1.77 18
//