MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010953
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010953
RECORD_TITLE: BIS(3,3-DIMETHOXY-4,7-DIOXO-1,5-CYCLOHEPTADIENYL)METHANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKESHITA H, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: BIS(3,3-DIMETHOXY-4,7-DIOXO-1,5-CYCLOHEPTADIENYL)METHANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H20O8
CH$EXACT_MASS: 376.11582
CH$SMILES: COC(OC)(C(=O)2)C=C(C(=O)C=C2)CC(C(=O)1)=CC(OC)(OC)C(=O)C=C1
CH$IUPAC: InChI=1S/C19H20O8/c1-24-18(25-2)10-12(14(20)5-7-16(18)22)9-13-11-19(26-3,27-4)17(23)8-6-15(13)21/h5-8,10-11H,9H2,1-4H3
CH$LINK: INCHIKEY
VSNHPYQXHAUERB-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a59-4923000000-4127cc7414b8ac7a3cd8
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
39 12.2 122
53 10.32 103
54 10.32 103
55 15.9 159
59 32.28 323
65 10.4 104
75 9.8 98
77 8.85 89
79 8.21 82
82 7.69 77
89 8.1 81
91 8.08 81
105 96.63 966
107 7.63 76
113 12.1 121
115 12.59 126
135 8.4 84
153 9.98 100
161 7.34 73
181 99.99 999
182 13.63 136
195 14.31 143
227 10.12 101
243 9.79 98
270 7.54 75
271 7.37 74
272 2.05 21
273 3.58 36
274 4.25 43
284 3.29 33
285 6.45 65
286 3.46 35
287 3.64 36
288 2.23 22
289 2.96 30
297 1.99 20
298 6.02 60
299 3.35 34
301 6.83 68
302 5.5 55
303 4.16 42
312 2.29 23
313 3.63 36
316 3.42 34
317 3.61 36
329 5.07 51
330 5.73 57
331 8.38 84
344 6.98 70
345 9.98 100
346 2.87 29
361 19.94 199
362 23.88 239
363 5.07 51
376 6.32 63
377 1.91 19
//