MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000078
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000078
RECORD_TITLE: ISOAMYL SALICYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: ISOAMYL SALICYLATE
CH$NAME: ISOAMYL ORTHO HYDROXY BENZOATE
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-7M
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-9800000000-e932949ffff596a0e7a8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
27 5.37 54
29 7.05 71
39 15.85 159
41 13.74 137
42 4.23 42
43 41.83 418
53 3.13 31
55 14.97 150
63 4.4 44
64 5.68 57
65 18.58 186
66 1.28 13
69 1.32 13
70 18.58 186
71 9.78 98
92 24.17 242
93 10.57 106
120 99.99 999
121 37.91 379
122 3.04 30
138 35.4 354
139 6.91 69
208 13.21 132
209 1.72 17
//