MassBank Record: MSBNK-IPB_Halle-PB000861
ACCESSION: MSBNK-IPB_Halle-PB000861
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 421
COMMENT: CONFIDENCE confident structure
CH$NAME: Daidzein
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Isoflavone
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.05791
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
CH$LINK: INCHIKEY
ZQSIJRDFPHDXIC-UHFFFAOYSA-N
CH$LINK: KEGG
C10208
CH$LINK: PUBCHEM
CID:5281708
CH$LINK: COMPTOX
DTXSID9022310
AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udl-3900000000-e8162c1006d0804fda78
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.039 297.956 28
55.018 768.963 75
65.038 3791.067 378
68.997 557.305 54
77.038 378.955 36
78.046 313.702 30
81.034 1845.572 183
89.039 356.397 34
91.055 6940.197 693
92.058 204.845 19
93.034 134.852 12
103.055 260.712 25
105.035 756.094 74
106.042 607.721 59
107.049 152.460 14
109.028 357.608 34
115.054 1315.821 130
116.060 168.812 15
118.042 399.394 38
119.050 798.789 78
121.029 589.402 57
127.053 915.519 90
128.060 4452.688 444
129.067 814.837 80
131.048 1037.396 102
134.036 320.363 31
137.024 3388.342 337
139.055 153.974 14
141.071 962.755 95
142.077 149.008 13
143.086 208.478 19
144.057 264.951 25
145.064 559.879 54
147.044 362.604 35
150.047 155.185 14
151.055 1154.126 114
152.062 10000.000 999
153.070 3342.922 333
154.076 250.265 24
155.059 970.174 96
156.060 204.693 19
157.067 461.620 45
163.059 227.858 21
165.075 250.871 24
168.062 222.256 21
169.070 1110.977 110
170.077 319.001 30
171.084 312.036 30
179.067 283.573 27
180.064 120.212 11
181.072 3859.198 384
182.078 482.362 47
184.059 678.880 66
197.066 1293.414 128
198.073 418.471 40
199.082 419.076 40
209.070 139.864 12
237.061 148.569 13
//
system version 2.2.6-SNAPSHOT