ACCESSION: MSBNK-PFOS_research_group-FFF00073
RECORD_TITLE: Daidzein; LC-APPI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2011.03.01)
AUTHORS: Atsushi Yamamoto
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.
CH$NAME: Daidzein
CH$COMPOUND_CLASS: Natural Product; Isoflavone
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.05791
CH$SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
CH$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$LINK: CAS
486-66-8
CH$LINK: INCHIKEY
ZQSIJRDFPHDXIC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9022310
AC$INSTRUMENT: API2000
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820917 min
MS$FOCUSED_ION: BASE_PEAK 255.199997
MS$FOCUSED_ION: PRECURSOR_M/Z 255.400000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0490000000-11eabd60087ac726eba3
PK$NUM_PEAK: 246
PK$PEAK: m/z int. rel.int.
36.900002 2701.000000 1
37.200001 1350.500000 1
38.500000 1350.500000 1
38.850000 10804.000000 1
39.320000 13505.000000 1
41.000000 5402.000000 1
41.900002 1350.500000 1
42.299999 1350.500000 1
42.500000 2701.000000 1
42.700001 1350.500000 1
42.900002 6752.500000 1
44.799999 1350.500000 1
48.799999 1350.500000 1
49.599998 1350.500000 1
50.099998 2701.000000 1
50.962500 21608.000000 1
52.150000 2701.000000 1
52.525000 5402.000000 1
52.900002 5402.000000 1
53.280000 13505.000000 1
53.750000 2701.000000 1
55.050819 164761.000000 1
57.150000 2701.000000 1
61.400002 1350.500000 1
61.700001 2701.000000 1
62.200001 1350.500000 1
62.683334 8103.000000 1
63.212501 10804.000000 1
63.599998 4051.500000 1
65.043094 488881.000000 1
66.000000 2701.000000 1
66.350002 2701.000000 1
66.900002 4051.500000 1
67.300003 4051.500000 1
67.599998 2701.000000 1
67.800003 5402.000000 1
69.051454 464572.000000 1
70.000000 2701.000000 1
70.842860 18907.000000 1
71.199997 13505.000000 1
71.599998 1350.500000 1
72.199997 1350.500000 1
73.000000 1350.500000 1
73.649998 5402.000000 1
73.900002 2701.000000 1
74.199999 4051.500000 1
75.079999 13505.000000 1
75.599998 1350.500000 1
75.900002 5402.000000 1
76.199997 4051.500000 1
77.067442 116143.000000 1
77.950001 21608.000000 1
79.069231 17556.500000 1
81.028191 455118.500000 1
81.850002 2701.000000 1
82.099998 1350.500000 1
82.300003 1350.500000 1
82.800003 4051.500000 1
83.099998 8103.000000 1
83.400002 1350.500000 1
84.099998 1350.500000 1
84.300003 1350.500000 1
84.599998 1350.500000 1
84.900002 5402.000000 1
85.400002 1350.500000 1
86.000000 1350.500000 1
86.699997 1350.500000 1
86.900002 2701.000000 1
87.900002 1350.500000 1
88.912632 128297.500000 1
89.343399 71576.500000 1
91.034942 4197354.000000 13
93.042149 490231.500000 1
93.800003 10804.000000 1
94.000000 6752.500000 1
95.020000 47267.500000 1
95.750000 2701.000000 1
96.199997 1350.500000 1
96.599998 2701.000000 1
97.000000 2701.000000 1
97.500000 1350.500000 1
98.000000 2701.000000 1
98.599998 2701.000000 1
99.049999 2701.000000 1
99.300003 1350.500000 1
100.099998 1350.500000 1
100.699997 1350.500000 1
101.000000 2701.000000 1
101.699997 4051.500000 1
102.174997 5402.000000 1
102.400002 1350.500000 1
102.933334 24309.000000 1
103.312503 10804.000000 1
104.984086 627982.500000 2
107.103332 40515.000000 1
107.900002 4051.500000 1
109.040088 306563.500000 1
109.699997 2701.000000 1
110.300003 1350.500000 1
110.599998 6752.500000 1
110.900002 6752.500000 1
111.300003 5402.000000 1
112.900002 4051.500000 1
113.300003 2701.000000 1
113.599998 4051.500000 1
113.800003 4051.500000 1
115.057317 332223.000000 1
117.100001 153957.000000 1
119.012682 3343838.000000 10
120.974107 1512560.000000 5
122.000000 1350.500000 1
122.199997 1350.500000 1
122.400002 2701.000000 1
123.199997 4051.500000 1
123.699997 1350.500000 1
124.099998 1350.500000 1
124.599998 2701.000000 1
125.049999 5402.000000 1
125.400002 1350.500000 1
128.068694 2044657.000000 6
129.059603 2587558.000000 8
131.085261 1576033.500000 5
133.021786 3235798.000000 10
133.997921 584766.500000 2
134.725924 72927.000000 1
137.010063 33200692.000000 101
138.300003 8103.000000 1
138.500000 4051.500000 1
139.199997 12154.500000 1
141.106768 798145.500000 2
143.096478 1571982.000000 5
145.003838 6614749.000000 20
147.042636 174214.500000 1
149.019019 3166922.500000 10
150.109091 29711.000000 1
153.076052 7895023.000000 24
155.119532 691456.000000 2
157.100301 5377691.000000 16
159.063637 356532.000000 1
159.899994 1350.500000 1
160.100006 2701.000000 1
161.064287 75628.000000 1
162.199997 12154.500000 1
162.992857 37814.000000 1
165.072932 1436932.000000 4
166.266666 24309.000000 1
167.204997 27010.000000 1
169.101756 769785.000000 2
171.042042 6585038.000000 20
172.100006 9453.500000 1
172.766665 16206.000000 1
173.199997 13505.000000 1
174.000000 1350.500000 1
174.199997 1350.500000 1
175.023129 397047.000000 1
175.800003 4051.500000 1
176.199997 1350.500000 1
176.899994 8103.000000 1
177.100006 1350.500000 1
177.349998 10804.000000 1
177.833333 8103.000000 1
179.254544 59422.000000 1
181.095325 20164315.500000 61
184.085549 2093275.000000 6
185.082250 1476096.500000 4
186.199997 16206.000000 1
187.139734 407851.000000 1
187.800003 1350.500000 1
188.000000 1350.500000 1
188.300003 1350.500000 1
189.130002 54020.000000 1
190.300003 1350.500000 1
190.600006 2701.000000 1
191.013334 20257.500000 1
191.399994 4051.500000 1
191.899994 4051.500000 1
193.131580 76978.500000 1
194.177782 24309.000000 1
195.036366 29711.000000 1
197.127851 2143243.500000 7
199.112009 71095722.000000 217
201.022729 29711.000000 1
201.699997 1350.500000 1
202.500000 1350.500000 1
202.899994 1350.500000 1
205.100006 2701.000000 1
205.699997 1350.500000 1
206.199997 1350.500000 1
206.399994 1350.500000 1
206.750000 2701.000000 1
207.050003 5402.000000 1
209.097804 4305394.000000 13
210.136041 914288.500000 3
211.084486 2089223.500000 6
212.109426 659044.000000 2
213.057613 532097.000000 2
214.399994 2701.000000 1
214.899994 2701.000000 1
215.100006 2701.000000 1
215.500000 2701.000000 1
217.199997 1350.500000 1
218.575005 10804.000000 1
219.100003 45917.000000 1
219.966665 8103.000000 1
220.500000 2701.000000 1
220.800003 2701.000000 1
221.100006 2701.000000 1
221.300003 5402.000000 1
221.600006 2701.000000 1
221.899994 1350.500000 1
222.399994 2701.000000 1
223.127781 24309.000000 1
227.137818 34345916.000000 105
228.100006 21608.000000 1
229.100006 1350.500000 1
229.300003 1350.500000 1
230.300003 1350.500000 1
232.500000 1350.500000 1
233.100006 1350.500000 1
233.699997 4051.500000 1
234.800003 1350.500000 1
235.199997 4051.500000 1
237.103589 14825789.000000 45
238.399994 13505.000000 1
238.924995 5402.000000 1
240.135134 99937.000000 1
243.199997 1350.500000 1
243.699997 1350.500000 1
245.699997 1350.500000 1
246.750000 2701.000000 1
247.100006 1350.500000 1
247.399994 2701.000000 1
248.000000 4051.500000 1
248.600006 4051.500000 1
248.800003 1350.500000 1
249.150002 2701.000000 1
249.500000 2701.000000 1
249.699997 1350.500000 1
250.200002 8103.000000 1
250.899994 4051.500000 1
251.100006 8103.000000 1
251.657144 18907.000000 1
255.141413 327971626.000000 999
257.100006 1350.500000 1
268.399994 1350.500000 1
279.500000 1350.500000 1
//
