ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008069
RECORD_TITLE: ADIPIC ACID ISOPROPYL 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$NAME: ADIPIC ACID ISOPROPYL ESTER
CH$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$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0fb9-3900000000-0301cb1f7aa767a05574
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  27 1.23 12
  41 4.53 45
  42 2.06 21
  43 31.58 316
  44 1.13 11
  54 1.03 10
  55 5.04 50
  56 1.44 14
  58 6.89 69
  59 8.74 87
  60 3.81 38
  69 2.57 26
  73 12.35 124
  74 2.67 27
  83 7 70
  84 4.53 45
  87 23.77 238
  88 1.23 12
  99 1.03 10
  100 27.37 274
  101 16.05 161
  102 21.81 218
  103 2.57 26
  110 1.13 11
  111 17.59 176
  112 4.12 41
  127 1.03 10
  128 22.02 220
  129 99.99 999
  130 7.82 78
  131 1.03 10
  142 15.12 151
  143 2.16 22
  144 5.86 59
  145 1.03 10
  146 4.94 49
  147 2.47 25
  170 5.14 51
  171 52.57 526
  172 5.66 57
  188 4.53 45
  189 3.09 31
  230 3.19 32
//