MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010752
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010752
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$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a6r-8900000000-68d023b77541f70740df
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
27 6.4 64
28 1.1 11
29 10.4 104
31 0.25 3
38 1.1 11
39 3.2 32
45 1.4 14
50 0.25 3
51 8.6 86
52 2.5 25
53 2.1 21
56 0.14 1
57 1.1 11
63 1.4 14
77 23.9 239
78 0.43 4
79 43.9 439
80 2.9 29
89 1.1 11
90 0.11 1
105 7.5 75
106 1.8 18
107 99.99 999
108 0.86 9
180 8.2 82
181 1.1 11
//