MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008918
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008918
RECORD_TITLE: ISOBUTYL SALICYLATE; 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$NAME: ISOBUTYL SALICYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O3
CH$EXACT_MASS: 194.09429
CH$SMILES: CC(C)COC(=O)c(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3
CH$LINK: INCHIKEY
PTXDBYSCVQQBNF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3047186
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$SPLASH: splash10-00di-5900000000-196c123516f5814e3d7c
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
15 1.1 11
27 7.2 72
28 1.9 19
29 1.55 16
38 2.8 28
39 21 210
40 1.4 14
41 1.63 16
42 1.1 11
43 2.1 21
50 1.1 11
51 0.11 1
53 3.2 32
55 2.1 21
56 2.4 24
57 1.27 13
62 1.4 14
63 5.4 54
64 6.2 62
65 1.96 20
66 1.5 15
81 1.2 12
92 20.2 202
93 0.87 9
120 99.99 999
121 33.7 337
122 2.9 29
138 3.18 32
139 3 30
194 15.4 154
195 2.2 22
//