MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009726
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009726
RECORD_TITLE: BENZOIC ACID 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$NAME: BENZOIC ACID BUTYL ESTER
CH$NAME: BUTYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O2
CH$EXACT_MASS: 178.09938
CH$SMILES: CCCCOC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
CH$LINK: COMPTOX
DTXSID8040694
CH$LINK: INCHIKEY
XSIFPSYPOVKYCO-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:8698
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$SPLASH: splash10-0ab9-2900000000-cfe269ed8f7f82c0ea4e
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
29 2.4 24
41 4.62 46
55 2.36 24
56 25.17 252
57 1.6 16
77 20.58 206
78 2.19 22
79 7.06 71
105 99.99 999
106 8.83 88
107 1 10
122 22.48 225
123 92.53 925
124 7.28 73
135 1.75 18
178 3.1 31
179 0.6 6
//
system version 2.2.6-SNAPSHOT