MassBank Record: MSBNK-IPB_Halle-PB000842
ACCESSION: MSBNK-IPB_Halle-PB000842
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 421
COMMENT: CONFIDENCE confident structure
CH$NAME: Daidzein
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Isoflavone
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.05791
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
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: INCHIKEY
ZQSIJRDFPHDXIC-UHFFFAOYSA-N
CH$LINK: KEGG
C10208
CH$LINK: PUBCHEM
CID:5281708
CH$LINK: COMPTOX
DTXSID9022310
AC$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$SPLASH: splash10-0faa-0920000000-edcf73d8925904649c95
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
55.020 614.035 60
65.040 403.051 39
68.999 341.876 33
81.036 387.490 37
89.040 158.200 14
91.056 3957.284 394
93.036 137.757 12
105.035 463.463 45
106.042 270.175 26
109.029 291.381 28
115.054 543.707 53
118.041 281.465 27
119.050 2166.285 215
121.028 1207.780 119
127.052 309.992 29
128.061 2840.580 283
129.069 1954.233 194
131.049 1063.921 105
133.028 789.779 77
134.036 682.990 67
137.023 10000.000 999
138.027 283.448 27
141.071 572.082 56
143.086 1183.524 117
144.061 162.471 15
145.029 1583.524 157
147.044 232.189 22
149.024 997.407 98
151.054 417.086 40
152.062 3949.657 393
153.070 5990.847 598
154.075 377.880 36
155.062 547.368 53
156.059 135.515 12
157.066 2074.752 206
158.071 100.488 9
165.074 393.745 38
167.040 106.941 9
168.060 146.865 13
169.069 729.062 71
170.076 260.107 25
171.084 2366.133 235
175.043 235.545 22
179.065 113.654 10
181.069 9855.072 984
182.076 1130.130 112
184.057 1310.602 130
185.064 314.569 30
197.064 1252.937 124
198.071 894.432 88
199.078 9856.598 984
200.082 499.924 48
209.067 1340.198 133
210.072 442.715 43
211.079 303.890 29
212.052 299.619 28
213.059 128.680 11
225.055 236.918 22
226.063 468.040 45
227.070 4575.133 456
228.074 220.290 21
237.056 3098.398 308
238.060 171.777 16
255.068 4729.214 471
256.072 267.124 25
//
system version 2.2.8-SNAPSHOT