MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006990
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006990
RECORD_TITLE: PENTYL 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$NAME: PENTYL HEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H22O2
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCC(=O)OCCCCC
CH$IUPAC: InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
CH$LINK: INCHIKEY
WRFZKAGPPQGDDQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0047581
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$SPLASH: splash10-006x-9100000000-b7ff3c25d7676b000ff7
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
26 1.25 13
27 24.52 245
29 33.64 336
31 1.69 17
39 13.86 139
41 47.87 479
42 34.77 348
43 99.99 999
44 3.15 32
45 2.33 23
53 2.14 21
54 1.28 13
55 34.29 343
56 6.26 63
57 4.52 45
60 19.07 191
61 12.8 128
69 11.58 116
70 98.25 983
71 39.9 399
72 1.76 18
73 15.71 157
74 1.75 18
75 1.61 16
83 1.05 11
85 1.94 19
87 9.14 91
89 3.36 34
97 1.18 12
99 70.71 707
100 5.05 51
101 1.07 11
102 1.29 13
103 1.27 13
115 2.38 24
116 3.44 34
117 75.64 756
118 4.86 49
130 2.72 27
//
system version 2.2.8-SNAPSHOT