ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007868
RECORD_TITLE: METHYL 3-METHYLHEPTANE-1,7-DIOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 3-METHYLHEPTANE-1,7-DIOATE
CH$NAME: 3-METHYLHEPTANEDIOIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₈O₄
CH$EXACT_MASS: 202.12051
CH$SMILES: COC(=O)CCCC(C)CC(=O)OC
CH$IUPAC: InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3
CH$LINK: INCHIKEY HJRDWNWLAOQATD-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-0avm-9300000000-e5b2584ed886880663d1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  31 17.01 170
  41 56.01 560
  43 38.01 380
  55 53.01 530
  59 72.01 720
  69 99.99 999
  74 72.01 720
  83 33.01 330
  87 33.01 330
  97 70.01 700
  101 19.01 190
  111 22.01 220
  115 14 140
  128 18.06 181
  139 28.88 289
  142 24.01 240
  154 18.01 180
  155 12.01 120
  170 7.01 70
  171 41.01 410
//