MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002222
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002222
RECORD_TITLE: CYCLOHEXANEPROPIONIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: CYCLOHEXANEPROPIONIC ACID METHYL ESTER
CH$NAME: METHYL 3-CYCLOHEXYLPROPIONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H18O2
CH$EXACT_MASS: 170.13068
CH$SMILES: COC(=O)CCC(C1)CCCC1
CH$IUPAC: InChI=1S/C10H18O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3
CH$LINK: INCHIKEY
PPALFHZGSIENQB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00174735
AC$INSTRUMENT: JEOL JMS-01-SG
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: splash10-059j-9000000000-6aeb411130896bee881f
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
38 0.3 3
39 14.4 144
41 37.8 378
42 0.35 4
43 23.6 236
50 1 10
51 1.4 14
52 0.14 1
53 7.7 77
54 9.1 91
55 78 780
56 0.45 5
57 14.1 141
58 1.7 17
60 0.3 3
61 0.1 1
63 0.7 7
65 1 10
66 2.1 21
67 1.97 20
68 5.6 56
69 9.8 98
70 1.7 17
72 0.03 0
74 80.9 809
75 23.6 236
76 1.4 14
77 0.1 1
78 2.1 21
79 7.4 74
80 2.1 21
81 1.2 12
82 2.8 28
83 10.6 106
84 1.4 14
85 0.07 1
87 99.99 999
88 18.7 187
89 1.4 14
91 0.24 2
93 3.8 38
94 6.3 63
95 9.5 95
96 2.89 29
97 94.3 943
98 8.1 81
99 0.3 3
105 0.03 0
109 3.8 38
110 2.4 24
111 1 10
113 0.1 1
119 1.4 14
120 2.4 24
121 13.4 134
122 0.14 1
123 0.3 3
135 0.3 3
137 1.4 14
138 0.45 5
139 12.7 127
140 1.4 14
141 13 130
142 0.21 2
169 0.3 3
170 1.4 14
171 0.3 3
//