MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006421
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006421
RECORD_TITLE: ISOPROPYL 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$NAME: ISOPROPYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCCC(=O)OC(C)C
CH$IUPAC: InChI=1S/C10H20O2/c1-4-5-6-7-8-10(11)12-9(2)3/h9H,4-8H2,1-3H3
CH$LINK: INCHIKEY
RMQUEHVMCJEEOS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80334436
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$SPLASH: splash10-01ox-9200000000-461795d816c5a397efbf
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
15 1.68 17
26 1.08 11
27 18.48 185
29 11.39 114
39 11.52 115
41 36.44 364
42 13.5 135
43 99.99 999
44 2.46 25
45 3.36 34
53 1.31 13
55 14.69 147
56 4.11 41
57 5.51 55
59 19.85 199
60 48.12 481
61 6.97 70
68 1.94 19
69 5.58 56
70 11.04 110
71 4.55 46
73 15.02 150
74 2.06 21
83 3.65 37
84 3.37 34
85 10.71 107
87 13.3 133
89 2.93 29
95 1.16 12
101 2.95 30
102 22.05 221
103 1.65 17
111 1.27 13
113 47.92 479
114 3.32 33
130 13.17 132
131 28.14 281
132 1.8 18
157 1.36 14
//
system version 2.2.6-SNAPSHOT