MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008919
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008919
RECORD_TITLE: ISOPENTYL 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$NAME: ISOPENTYL SALICYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O3
CH$EXACT_MASS: 208.10994
CH$SMILES: CC(C)CCOC(=O)c(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3
CH$LINK: INCHIKEY
PMGCQNGBLMMXEW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9041655
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$SPLASH: splash10-00dl-9600000000-5a35db6cf062e262bd0f
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
27 11.7 117
28 1.9 19
29 13 130
38 0.28 3
39 24.2 242
40 1.6 16
41 17.2 172
42 0.46 5
43 50 500
44 1.6 16
50 1.3 13
51 0.13 1
53 3.2 32
55 15.8 158
56 1.3 13
62 0.14 1
63 6.3 63
64 7.6 76
65 24.4 244
66 0.16 2
69 2.1 21
70 22.5 225
71 11.4 114
81 0.19 2
92 20.9 209
93 10.1 101
94 1.3 13
120 99.99 999
121 38.8 388
122 3.6 36
138 41.3 413
139 0.76 8
208 19.3 193
209 2.7 27
//