MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009593
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009593
RECORD_TITLE: ETHYL 4-TERT-BUTYLBENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: THE INSTITUTE OF SCIENTIFIC AND INDUSTRIALRESEARCH
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL 4-TERT-BUTYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H18O2
CH$EXACT_MASS: 206.13068
CH$SMILES: CCOC(=O)c(c1)ccc(c1)C(C)(C)C
CH$IUPAC: InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
CH$LINK: INCHIKEY
LIQWHXBLFOERRD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60968894
AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-0006-6910000000-083fb9f5476630afbebf
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
26 1.7 17
27 12.8 128
29 34.8 348
30 0.1 1
31 1.7 17
39 9.4 94
40 1 10
41 2.87 29
43 1.6 16
45 2.4 24
50 3.5 35
51 0.77 8
52 1.5 15
53 2.1 21
55 2.2 22
57 0.38 4
58 1.3 13
63 3.1 31
64 1 10
65 0.55 6
72 1.5 15
74 1.1 11
75 2 20
76 0.38 4
77 12.8 128
78 3.5 35
79 5.9 59
89 0.35 4
90 4.6 46
91 26.3 263
92 2.5 25
93 0.1 1
101 1 10
102 3 30
103 7.3 73
104 0.21 2
105 6.1 61
107 3.9 39
115 11.5 115
116 0.3 3
117 9.1 91
118 11.3 113
119 6.2 62
131 0.18 2
133 2 20
135 5.9 59
145 5.9 59
146 0.34 3
147 1.2 12
161 15.9 159
162 2.2 22
163 1.41 14
164 1.5 15
178 1 10
191 99.99 999
192 1.44 14
193 1.6 16
206 22.2 222
207 4 40
//