MassBank Record: MSBNK-IPB_Halle-PB000884
ACCESSION: MSBNK-IPB_Halle-PB000884
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 441
COMMENT: CONFIDENCE confident structure
CH$NAME: Genistein
CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Isoflavone
CH$FORMULA: C15H10O5
CH$EXACT_MASS: 270.05282
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: INCHIKEY
TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: KEGG
C06563
CH$LINK: PUBCHEM
CID:5280961
CH$LINK: COMPTOX
DTXSID5022308
AC$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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0uxu-0940000000-c018563cc751d4f71058
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
65.038 133.181 12
67.018 275.712 26
68.997 478.147 46
89.038 118.721 10
91.054 2949.554 293
95.013 127.202 11
103.054 138.835 12
105.034 154.599 14
107.048 478.147 46
109.026 210.481 20
111.006 364.210 35
115.052 583.279 57
117.067 360.622 35
119.047 1993.912 198
121.026 1287.236 127
127.050 123.288 11
128.059 232.442 22
129.067 274.734 26
131.048 939.878 92
133.030 179.713 16
135.042 407.697 39
137.022 406.067 39
141.068 2058.056 204
144.054 260.274 25
145.027 1718.852 170
147.043 573.168 56
149.021 2936.508 292
150.028 287.236 27
151.051 113.394 10
152.060 225.810 21
153.015 10000.000 999
154.020 131.550 12
155.050 446.619 43
157.064 188.193 17
159.046 1590.563 158
163.041 132.420 12
165.020 1103.501 109
168.059 158.621 14
169.066 2835.399 282
173.061 550.772 54
175.077 368.015 35
178.028 107.067 9
181.068 156.338 14
183.044 539.791 52
185.062 233.312 22
187.074 1024.244 101
191.037 215.917 20
197.061 2774.516 276
198.067 144.923 13
200.048 513.590 50
201.055 430.202 42
211.041 177.865 16
213.056 394.216 38
215.070 5437.052 542
216.069 171.885 16
225.053 681.452 67
226.060 179.496 16
227.068 161.992 15
228.039 223.309 21
229.049 178.408 16
242.057 316.591 30
243.065 3558.382 354
253.049 2167.863 215
271.057 3716.025 370
//