MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009728
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009728
RECORD_TITLE: BENZOIC ACID TERT-BUTYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: BENZOIC ACID TERT-BUTYL ESTER
CH$NAME: TERT-BUTYL BENZOATE
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 M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0ab9-5900000000-1e2a18482fb794d09c60
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
29 4.04 40
41 10.29 103
56 31.22 312
57 56.88 569
58 2.61 26
77 11.51 115
78 3.29 33
79 3.31 33
105 67.1 671
106 5.49 55
122 6.71 67
123 99.99 999
124 7.9 79
163 0.71 7
178 0.99 10
//
system version 2.2.6-SNAPSHOT