MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006991
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006991
RECORD_TITLE: ISOPENTYL HEXANOATE; 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$NAME: ISOPENTYL HEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H22O2
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCC(=O)OCCC(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
CH$LINK: COMPTOX
DTXSID7062245
CH$LINK: INCHIKEY
XVSZRAWFCDHCBP-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:16617
AC$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: splash10-00dl-9000000000-ce193357386508bde105
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
27 12.68 127
29 13.99 140
39 8.12 81
41 23.48 235
42 12.14 121
43 61.29 613
44 1.75 18
45 1.79 18
53 1.72 17
55 27.72 277
56 2.84 28
57 1.84 18
60 3.94 39
61 1.19 12
69 5.36 54
70 99.99 999
71 41.11 411
72 2.11 21
73 3.07 31
87 2.2 22
99 42.7 427
100 2.62 26
115 1.33 13
116 1.25 13
117 10.43 104
143 1.86 19
//