MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006543
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006543
RECORD_TITLE: ISOBUTYL HEPTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ISOBUTYL HEPTANOATE
CH$NAME: 2-METHYLPROPYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H22O2
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCCC(=O)OCC(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3
CH$LINK: INCHIKEY
HXJOYVPESRRCDB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8064806
AC$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: splash10-0btc-9200000000-237ef3f0ae571360d2db
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
27 21.13 211
29 31.9 319
31 2.06 21
39 14.63 146
41 57.72 577
42 10.75 108
43 71.36 714
44 1.75 18
45 1.67 17
53 1.83 18
54 1.03 10
55 17.5 175
56 99.99 999
57 68.2 682
58 3.39 34
60 22.96 230
61 5.27 53
68 1.78 18
69 5.52 55
70 3.65 37
71 2.17 22
73 13.11 131
74 1.37 14
83 3.23 32
84 3.62 36
85 15.02 150
86 1.75 18
87 10.66 107
89 1.76 18
95 1.6 16
101 2.83 28
113 91.03 910
114 7.02 70
116 3.71 37
130 5.68 57
131 31.34 313
132 1.95 20
156 1.01 10
//