MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011905
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011905
RECORD_TITLE: DICUMAROL; 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$NAME: DICUMAROL
CH$NAME: 3,3'-METHYLENEBIS(4-HYDROXYCOUMARIN)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H12O6
CH$EXACT_MASS: 336.06339
CH$SMILES: O=C(O1)C(CC(C(=O)3)=C(O)c(c4)c(ccc4)O3)=C(O)c(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
CH$LINK: CAS
66-76-2
CH$LINK: NIKKAJI
J4.845C
CH$LINK: INCHIKEY
DOBMPNYZJYQDGZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8021729
AC$INSTRUMENT: HITACHI M-2500
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: splash10-0079-6914000000-95659ff5087535a07662
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
18 2.46 25
26 1.35 14
27 1.52 15
28 1.41 14
37 1.34 13
38 4.05 41
39 7.9 79
42 1.36 14
43 1.32 13
50 5.01 50
51 6.3 63
52 1.28 13
53 4.93 49
55 2.21 22
61 1.44 14
62 4.02 40
63 13.7 137
64 11.9 119
65 17.02 170
66 1.88 19
67 1.67 17
69 1.6 16
74 2.35 24
75 3.06 31
76 5.87 59
77 10.82 108
78 1.75 18
79 1.01 10
88 1.05 11
89 3.15 32
90 1.48 15
91 3.19 32
92 38.36 384
93 13.69 137
94 2.17 22
101 1.34 13
102 3.56 36
103 3.25 33
104 2.71 27
105 3.35 34
107 2.48 25
115 4.61 46
118 2.36 24
119 1.41 14
120 39.43 394
121 70.73 707
122 5.48 55
130 1.15 12
131 6.97 70
132 1.51 15
134 5.3 53
146 4 40
147 4.23 42
159 1.21 12
160 3.79 38
162 34.1 341
163 4.03 40
174 10.53 105
175 11.95 120
176 2.71 27
186 2.25 23
187 22.66 227
188 8.51 85
189 1.27 13
215 34.11 341
216 4.79 48
262 1.79 18
289 1.96 20
290 5.85 59
291 1.38 14
336 99.99 999
337 21.43 214
338 3.47 35
//