MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004365
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004365
RECORD_TITLE: 5-METHYL-1-PHENYL-6,8-DIOXABICYCLO(3.2.1)OCTAN-3-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAGIWARA H, CHEM. RES. INST. OF NON-AQUEOUS SOLUTIONS, TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 5-METHYL-1-PHENYL-6,8-DIOXABICYCLO(3.2.1)OCTAN-3-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H14O3
CH$EXACT_MASS: 218.09429
CH$SMILES: O=C(C2)CC(C3)(OC(C)2O3)c(c1)cccc1
CH$IUPAC: InChI=1S/C13H14O3/c1-12-7-11(14)8-13(16-12,9-15-12)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
CH$LINK: INCHIKEY
JHIJFTFLTBMQRN-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-DX-300
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: splash10-052f-8900000000-8e922e1328311fcbfdcb
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
15 7.4 74
27 6.7 67
28 7.45 75
39 1.68 17
41 12.02 120
42 9.81 98
43 99.99 999
50 6.78 68
51 22.07 221
63 5.76 58
65 9.34 93
69 5.35 54
76 5.24 52
77 48.07 481
78 8.5 85
91 20.53 205
99 10.22 102
102 7.51 75
103 29.92 299
104 7.44 74
105 79.74 797
106 6.64 66
115 16.74 167
116 0.55 6
117 8 80
133 11.6 116
134 44.74 447
135 4.58 46
158 52.25 523
159 7.94 79
160 9.38 94
161 8.76 88
176 4.03 40
188 9.5 95
218 7.59 76
//