MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007868
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
//
system version 2.2.8-SNAPSHOT