MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006529
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006529
RECORD_TITLE: NONYL ISOPENTANOATE; 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$NAME: NONYL ISOPENTANOATE
CH$NAME: NONYL ISOVALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H28O2
CH$EXACT_MASS: 228.20893
CH$SMILES: CCCCCCCCCOC(=O)CC(C)C
CH$IUPAC: InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3
CH$LINK: COMPTOX
DTXSID90228473
CH$LINK: INCHIKEY
JHKZVDVMXZGMOX-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5463914
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$SPLASH: splash10-0pbc-9100000000-e1bb60b47fa5dacf8a5d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
27 19.46 195
29 38.06 381
31 1.51 15
39 14.93 149
41 81.03 810
42 25.57 256
43 79.76 798
44 1.74 17
45 1.81 18
53 3.01 30
54 4.69 47
55 47.51 475
56 52.67 527
57 97.22 972
58 3.93 39
59 3.54 35
60 11.14 111
61 18.72 187
67 3.86 39
68 10.31 103
69 31.68 317
70 39.68 397
71 25.56 256
72 1.28 13
81 1.51 15
82 10.96 110
83 26.11 261
84 30.4 304
85 87.27 873
86 4.25 43
87 13.9 139
96 3.52 35
97 26.76 268
98 25.11 251
99 1.57 16
101 1.38 14
102 7.92 79
103 99.99 999
104 4.14 41
111 1.12 11
126 33.4 334
127 2.84 28
143 1.1 11
158 1.59 16
171 1.33 13
//