MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001717
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001717
RECORD_TITLE: HEPTANEDIOIC ACID DIMETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: HEPTANEDIOIC ACID DIMETHYL ESTER
CH$NAME: DIMETHYL PIMELATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H16O4
CH$EXACT_MASS: 188.10486
CH$SMILES: COC(=O)CCCCCC(=O)OC
CH$IUPAC: InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3
CH$LINK: INCHIKEY
SHWINQXIGSEZAP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8061925
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-06di-9700000000-a6b5b085961abdca19ca
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
28 9.37 94
44 0.77 8
55 35.06 351
59 26.8 268
68 18.72 187
69 37.09 371
71 0.43 4
73 34.58 346
74 66.82 668
83 47.67 477
87 18.81 188
96 5.59 56
97 25.9 259
100 8.74 87
105 1.55 16
111 14.1 141
114 6.04 60
115 99.99 999
116 3.6 36
124 23.48 235
125 28.49 285
128 33.28 333
129 3.69 37
141 1.45 15
149 2.8 28
156 7.91 79
157 35.85 359
//
system version 2.2.8-SNAPSHOT