MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010910
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010910
RECORD_TITLE: ISOPENTYL 3,5,5-TRIMETHYLHEXANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: ISOPENTYL 3,5,5-TRIMETHYLHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H28O2
CH$EXACT_MASS: 228.20893
CH$SMILES: CC(C)CCOC(=O)CC(C)CC(C)(C)C
CH$IUPAC: InChI=1S/C14H28O2/c1-11(2)7-8-16-13(15)9-12(3)10-14(4,5)6/h11-12H,7-10H2,1-6H3
CH$LINK: INCHIKEY
IXHGVSKMQLKBKI-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI M-80B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05fu-9100000000-26fa6477270de9b9e9c9
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
27 7.1 71
29 12.3 123
39 6.3 63
41 31.8 318
42 7.4 74
43 39.4 394
44 1.1 11
45 1 10
53 1.6 16
55 19.7 197
56 10.9 109
57 53.6 536
58 2.1 21
59 2 20
60 4.8 48
61 1.7 17
67 1.1 11
69 5.8 58
70 99.99 999
71 42.5 425
72 2 20
83 19.4 194
84 1.4 14
85 1.1 11
87 1.3 13
97 2.2 22
101 8.3 83
102 1.1 11
103 2 20
115 1.2 12
125 4.8 48
130 6.4 64
141 16.1 161
142 1.4 14
143 10.4 104
159 3 30
171 2.4 24
172 2.4 24
213 2.3 23
//