MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005305
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005305
RECORD_TITLE: HEXANOIC ACID BUTYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: HEXANOIC ACID BUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
CH$LINK: INCHIKEY
RPRPDTXKGSIXMD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8060824
AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0aov-9100000000-0be1efe36e16fde2adf0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
15 1.3 13
26 1.11 11
27 19.01 190
28 6.74 67
29 36.77 368
30 1.01 10
31 2.21 22
39 9.45 95
40 1.91 19
41 39.84 398
42 7.95 80
43 50.86 509
44 1.61 16
45 2.61 26
53 1.81 18
55 15.49 155
56 99.99 999
57 27.87 279
58 1.01 10
60 21.16 212
61 9.06 91
69 4.22 42
70 2.51 25
71 22.89 229
72 1.2 12
73 15.49 155
74 2.21 22
75 1.81 18
84 1.01 10
86 1.2 12
87 8.45 85
89 4.03 40
97 1.2 12
98 1.1 11
99 70.21 702
100 4.83 48
101 3.21 32
116 11.77 118
117 72.29 723
118 4.93 49
129 2.72 27
172 0.6 6
//