MassBank Record: MSBNK-IPB_Halle-PB000885
ACCESSION: MSBNK-IPB_Halle-PB000885
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:55 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 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014l-4900000000-5490c0b819842ba4a872
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
53.040 119.678 10
55.018 371.807 36
63.023 114.040 10
65.038 3284.768 327
67.017 1175.970 116
68.996 2268.685 225
77.038 307.852 29
79.055 148.344 13
81.035 320.908 31
83.014 135.156 12
89.039 461.873 45
91.055 10000.000 999
92.059 168.780 15
93.034 138.184 12
95.014 247.871 23
97.030 336.235 32
103.056 629.707 61
105.037 288.363 27
106.042 108.477 9
107.049 1350.237 134
108.022 161.154 15
109.029 172.621 16
111.009 230.274 22
115.054 5422.895 541
116.060 465.468 45
117.069 547.209 53
118.041 264.901 25
119.050 1555.724 154
121.028 1926.206 191
125.024 118.884 10
127.053 693.661 68
128.061 801.892 79
129.068 370.104 36
131.049 1200.757 119
135.044 515.989 50
137.024 237.465 22
139.055 398.297 38
140.063 185.676 17
141.071 3829.707 381
142.075 134.475 12
144.057 724.125 71
145.062 844.844 83
147.044 426.490 41
149.024 625.544 61
150.036 447.493 43
151.055 439.546 42
152.062 709.366 69
153.019 6244.087 623
154.025 118.770 10
155.054 1283.255 127
157.067 240.303 23
159.052 424.409 41
163.045 344.182 33
165.023 153.586 14
168.062 915.232 90
169.070 1828.382 181
170.075 111.485 10
171.050 245.222 23
172.057 152.261 14
173.065 173.756 16
179.060 279.659 26
181.072 118.448 10
183.051 216.083 20
185.068 171.372 16
187.067 264.333 25
191.042 100.473 9
197.066 1327.152 131
200.053 403.406 39
201.060 93.037 8
213.062 377.294 36
215.077 313.340 30
253.058 155.724 14
//