MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010771
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010771
RECORD_TITLE: ETHYL MANDELATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL MANDELATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O3
CH$EXACT_MASS: 180.07864
CH$SMILES: CCOC(=O)C(O)c(c1)cccc1
CH$IUPAC: InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
CH$LINK: INCHIKEY
SAXHIDRUJXPDOD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6057829
AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0a4i-1900000000-adf2639befb49a6d4bde
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
29 4 40
31 1.5 15
45 1.2 12
56 0.24 2
57 1.2 12
70 1.2 12
77 5.8 58
79 2.84 28
80 1.8 18
105 4.3 43
106 1.2 12
107 99.99 999
108 7.9 79
180 9.8 98
181 1.2 12
//