MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001719
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001719
RECORD_TITLE: OCTANEDIOIC 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$NAME: OCTANEDIOIC ACID DIMETHYL ESTER
CH$NAME: DIMETHYL SUBERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H18O4
CH$EXACT_MASS: 202.12051
CH$SMILES: COC(=O)CCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3
CH$LINK: COMPTOX
DTXSID3061926
CH$LINK: INCHIKEY
LNLCRJXCNQABMV-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:15611
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: splash10-010a-9600000000-f55e2019e8799a9421dd
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
4 0.25 3
40 1.17 12
41 1.86 19
43 16.41 164
55 37.63 376
59 24.87 249
68 12.33 123
69 74.73 747
70 6.46 65
73 5.45 55
74 95.55 956
82 13.46 135
83 35.14 351
84 11.53 115
85 3.74 37
87 38.95 390
88 2.34 23
96 3.71 37
97 84.55 846
98 6 60
101 8.45 85
110 17.95 180
111 24.66 247
113 3.14 31
114 8.86 89
115 3.32 33
127 1.71 17
128 5.08 51
129 99.99 999
130 7.43 74
138 70.64 706
139 17.24 172
141 0.9 9
142 10.78 108
143 3.93 39
170 3.11 31
171 39.77 398
172 4.26 43
//