MassBank Record: MSBNK-IPB_Halle-PB005721
ACCESSION: MSBNK-IPB_Halle-PB005721
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0uxu-0970000000-2cc2b429ddf3d4dc77f4
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
101.137 10.010 0
102.046 10.010 0
107.054 10.010 0
115.053 580.581 57
116.057 80.080 7
117.069 110.110 10
118.044 10.010 0
118.103 10.010 0
119.047 290.290 28
120.053 20.020 1
121.027 490.490 48
122.029 60.060 5
124.708 10.010 0
125.023 10.010 0
126.029 10.010 0
126.043 30.030 2
127.053 200.200 19
128.060 300.300 29
129.068 260.260 25
130.070 20.020 1
131.049 820.821 81
131.083 60.060 5
132.053 80.080 7
132.091 30.030 2
132.958 10.010 0
133.028 40.040 3
133.064 90.090 8
134.035 30.030 2
135.043 470.470 46
137.022 300.300 29
138.031 20.020 1
138.625 10.010 0
139.050 60.060 5
141.069 3113.113 310
141.112 10.010 0
141.146 20.020 1
142.072 390.390 38
143.050 40.040 3
144.056 400.400 39
145.030 900.901 89
145.062 260.260 25
146.030 40.040 3
146.066 70.070 6
147.044 560.561 55
147.078 100.100 9
147.432 10.010 0
148.046 60.060 5
149.022 1571.572 156
150.028 450.450 44
151.050 150.150 14
152.060 360.360 35
153.017 10000.000 999
153.238 10.010 0
153.689 10.010 0
154.019 550.551 54
154.077 20.020 1
155.047 480.480 47
156.053 80.080 7
157.062 240.240 23
158.175 10.010 0
159.045 990.991 98
159.073 200.200 19
160.048 110.110 10
160.078 40.040 3
161.053 30.030 2
163.036 240.240 23
163.053 10.010 0
164.041 30.030 2
165.017 630.631 62
166.019 30.030 2
167.033 80.080 7
168.054 360.360 35
169.062 3843.844 383
169.131 20.020 1
169.186 20.020 1
170.067 350.350 34
171.047 70.070 6
171.077 30.030 2
172.049 90.090 8
173.058 540.540 53
174.061 210.210 20
175.073 330.330 32
176.074 30.030 2
177.055 30.030 2
178.025 120.120 11
179.044 140.140 13
180.054 40.040 3
180.934 10.010 0
181.062 140.140 13
182.068 40.040 3
183.038 640.641 63
184.050 110.110 10
185.057 350.350 34
186.062 80.080 7
187.069 760.761 75
188.044 90.090 8
188.073 30.030 2
191.030 300.300 29
195.023 20.020 1
196.052 10.010 0
197.057 3943.944 393
198.061 770.771 76
199.069 90.090 8
200.043 1101.101 109
200.189 10.010 0
201.051 600.601 59
202.053 130.130 12
203.030 170.170 16
203.083 10.010 0
204.041 10.010 0
205.040 10.010 0
207.040 50.050 4
209.046 90.090 8
210.146 10.010 0
211.038 260.260 25
212.051 30.030 2
213.053 1121.121 111
214.056 440.440 43
215.067 6896.897 688
215.160 10.010 0
215.184 10.010 0
215.217 10.010 0
216.068 950.951 94
216.133 10.010 0
217.054 70.070 6
217.077 20.020 1
219.064 80.080 7
223.037 20.020 1
224.043 160.160 15
225.051 1081.081 107
226.058 700.701 69
227.067 250.250 24
227.134 10.010 0
227.180 10.010 0
228.038 560.561 55
229.045 380.380 37
230.059 20.020 1
231.030 10.010 0
235.036 140.140 13
236.032 20.020 1
241.046 350.350 34
242.054 830.831 82
243.062 4784.785 477
243.136 10.010 0
244.066 750.751 74
245.063 20.020 1
247.056 30.030 2
252.036 90.090 8
252.958 10.010 0
253.046 4464.464 445
254.048 660.661 65
255.054 10.010 0
256.041 10.010 0
257.995 10.010 0
269.042 70.070 6
270.044 20.020 1
270.973 10.010 0
271.056 4474.475 446
272.059 720.721 71
272.122 30.030 2
273.064 10.010 0
284.025 20.020 1
285.029 20.020 1
348.240 10.010 0
498.593 10.010 0
891.363 10.010 0
//