MassBank Record: MSBNK-IPB_Halle-PB005715
ACCESSION: MSBNK-IPB_Halle-PB005715
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2181
COMMENT: CONFIDENCE confident structure
CH$NAME: Genistein
CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: PUBCHEM
CID:5280961
CH$LINK: COMPTOX
DTXSID5022308
AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0g4i-0390000000-32e5ad3ba5c1dab47e34
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
115.052 60.060 5
117.068 20.020 1
119.047 90.090 8
121.027 100.100 9
127.051 20.020 1
128.060 70.070 6
129.068 50.050 4
131.047 240.240 23
131.084 20.020 1
132.052 10.010 0
133.026 40.040 3
133.063 20.020 1
134.032 10.010 0
135.041 80.080 7
136.045 10.010 0
137.022 70.070 6
141.068 500.500 49
142.072 40.040 3
144.055 60.060 5
145.028 520.520 51
146.031 20.020 1
147.042 160.160 15
147.078 70.070 6
148.081 10.010 0
149.021 1001.001 99
150.028 140.140 13
151.049 20.020 1
152.061 60.060 5
153.016 3503.503 349
154.019 210.210 20
155.046 70.070 6
157.064 70.070 6
159.042 500.500 49
160.046 40.040 3
161.054 10.010 0
163.040 30.030 2
165.016 320.320 31
166.019 10.010 0
168.055 20.020 1
169.062 1001.001 99
170.065 100.100 9
171.034 20.020 1
173.056 190.190 18
174.065 10.010 0
175.073 120.120 11
176.075 10.010 0
177.015 10.010 0
177.056 10.010 0
178.021 30.030 2
179.042 20.020 1
181.061 80.080 7
183.036 190.190 18
184.046 50.050 4
185.055 120.120 11
186.062 20.020 1
187.070 430.430 42
188.041 10.010 0
188.076 40.040 3
191.033 60.060 5
196.050 10.010 0
197.057 1231.231 122
198.060 220.220 21
199.069 30.030 2
200.044 300.300 29
201.052 230.230 22
202.056 20.020 1
203.036 20.020 1
203.067 10.010 0
205.047 10.010 0
207.038 10.010 0
209.045 10.010 0
211.035 100.100 9
213.051 350.350 34
214.058 70.070 6
215.067 5515.516 550
216.070 690.691 68
217.063 40.040 3
219.064 50.050 4
224.041 20.020 1
225.052 670.671 66
226.058 240.240 23
227.066 180.180 17
228.039 160.160 15
229.046 190.190 18
230.049 10.010 0
235.034 40.040 3
241.045 70.070 6
242.054 300.300 29
242.817 10.010 0
243.061 4534.535 452
244.064 590.591 58
245.069 20.020 1
247.057 50.050 4
252.037 30.030 2
253.046 3053.053 304
253.199 10.010 0
254.048 460.460 45
255.053 20.020 1
269.034 10.010 0
271.056 10000.000 999
271.349 10.010 0
271.427 10.010 0
272.059 1511.512 150
273.062 90.090 8
//
system version 2.2.6-SNAPSHOT