MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002070
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002070
RECORD_TITLE: 6,7-DIMETHOXYCOUMARIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 6,7-DIMETHOXYCOUMARIN
CH$NAME: AESCULETIN DIMETHYL ETHER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H10O4
CH$EXACT_MASS: 206.05791
CH$SMILES: COc(c1)c(OC)cc(O2)c(C=CC(=O)2)1
CH$IUPAC: InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
CH$LINK: INCHIKEY
GUAFOGOEJLSQBT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10152640
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0bvu-6930000000-ced173387f2077948312
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
28 3.1 31
51 12.5 125
52 3.1 31
53 0.47 5
55 6.3 63
59 4.7 47
63 10.9 109
64 0.63 6
65 9.4 94
69 15.6 156
75 3.1 31
76 0.94 9
77 14.1 141
78 3.1 31
79 35.9 359
88 0.94 9
89 46.9 469
92 25 250
93 4.7 47
103 0.47 5
104 3.1 31
105 12.5 125
106 3.1 31
107 4.06 41
108 4.7 47
117 6.3 63
119 6.3 63
120 2.19 22
121 7.8 78
131 3.1 31
133 4.7 47
134 0.31 3
135 42.2 422
136 4.7 47
145 4.7 47
146 0.16 2
147 6.3 63
148 7.8 78
149 7.8 78
150 0.31 3
163 59.3 593
164 7.8 78
178 28.1 281
179 0.31 3
191 64.1 641
192 7.8 78
206 99.99 999
207 1.88 19
208 3.1 31
//