MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000042
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000042
RECORD_TITLE: TERTBUTYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: TERTBUTYL BENZOATE
CH$NAME: BENZOIC ACID TERTBUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O2
CH$EXACT_MASS: 178.09938
CH$SMILES: CC(C)(C)OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
CH$LINK: INCHIKEY
LYDRKKWPKKEMNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50228111
AC$INSTRUMENT: HITACHI RMU-7M
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: splash10-0a4i-9700000000-d4ff41df8e7fc8ada097
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
27 3.89 39
29 9.89 99
39 7.14 71
41 19.34 193
43 2.95 30
50 5.36 54
51 17.08 171
55 1.62 16
56 28.15 282
57 66.44 664
58 2.56 26
76 2.36 24
77 40.11 401
78 5.41 54
79 5.9 59
105 99.99 999
106 7.28 73
122 6.99 70
123 59.1 591
124 4.18 42
//