MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006422
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006422
RECORD_TITLE: BUTYL 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$NAME: BUTYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H22O2
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
CH$LINK: INCHIKEY
YPQSPODHFDGVAC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9063906
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$SPLASH: splash10-0btc-9200000000-3f2b3965a678a6e80532
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
26 1.35 14
27 22.17 222
29 39.81 398
30 1.04 10
31 1.93 19
39 13.43 134
41 55.79 558
42 10.13 101
43 61.24 612
44 1.58 16
45 2.26 23
53 2.08 21
54 1.21 12
55 22.8 228
56 99.99 999
57 36.57 366
58 1.44 14
59 1.17 12
60 30.33 303
61 10.89 109
68 1.95 20
69 7.37 74
70 2.52 25
71 1.91 19
73 18.38 184
74 1.95 20
83 4.58 46
84 3.95 40
85 11.78 118
86 1.28 13
87 13.24 132
89 6.58 66
95 1.47 15
101 6.76 68
113 58.59 586
114 4.39 44
116 5.17 52
129 1.55 16
130 4.34 43
131 59.5 595
132 4.52 45
//
system version 2.2.8-SNAPSHOT