MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004081
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004081
RECORD_TITLE: 6,7-DIHYDROXYCOUMARIN; 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$NAME: 6,7-DIHYDROXYCOUMARIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H6O4
CH$EXACT_MASS: 178.02661
CH$SMILES: O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
CH$LINK: INCHIKEY
ILEDWLMCKZNDJK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3075383
AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-004i-7900000000-22e400291639a7bbb33a
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
38 4.3 43
39 6.7 67
40 1.9 19
42 4.3 43
43 1.8 18
47 2.8 28
49 1.7 17
50 1.08 11
51 14.1 141
52 6.1 61
53 9.6 96
54 0.16 2
55 1.8 18
61 2 20
62 2.3 23
63 0.29 3
64 1.3 13
65 5.1 51
66 7.3 73
69 1.7 17
70 1.8 18
74 2.1 21
75 10.3 103
76 1.04 10
77 2.4 24
79 7.5 75
80 4.6 46
81 0.31 3
89 2.2 22
93 1.2 12
94 7.8 78
104 0.58 6
105 1.1 11
108 1.4 14
109 1.1 11
121 0.61 6
122 2.9 29
132 3.1 31
149 2.7 27
150 7.24 72
151 6.7 67
177 3.2 32
178 99.99 999
179 1.03 10
180 1.3 13
//