MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006245
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006245
RECORD_TITLE: METHYL PELARGONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: METHYL PELARGONATE
CH$NAME: METHYL NONANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
CH$LINK: CAS
1731-84-6
CH$LINK: INCHIKEY
IJXHLVMUNBOGRR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8061921
AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-00di-9100000000-854ee48fef9dd1f130ae
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
39 2.89 29
40 0.85 9
41 23.58 236
42 5.2 52
43 19.88 199
44 0.8 8
45 1.16 12
53 1.01 10
54 1.01 10
55 15.63 156
56 3.58 36
57 9.1 91
58 0.49 5
59 9.11 91
60 0.32 3
61 0.21 2
67 1.19 12
68 1.03 10
69 6.89 69
70 1.4 14
71 3.97 40
72 0.29 3
73 1.9 19
74 99.99 999
75 8.94 89
76 0.67 7
77 0.13 1
79 0.27 3
81 1.01 10
82 0.23 2
83 2.63 26
84 2.98 30
85 0.44 4
87 43.19 432
88 4.56 46
89 0.34 3
95 0.24 2
96 0.47 5
97 1.73 17
98 1.71 17
99 0.25 3
100 0.15 2
101 5.29 53
102 0.39 4
111 0.46 5
112 0.78 8
113 0.18 2
115 1.78 18
116 0.38 4
122 0.13 1
123 0.26 3
125 0.14 1
129 8.46 85
130 0.8 8
139 0.28 3
140 0.15 2
141 9.46 95
142 0.95 10
143 7.06 71
144 0.69 7
172 3.08 31
173 1.06 11
174 0.1 1
//