MassBank Record: MSBNK-IPB_Halle-PB002427
ACCESSION: MSBNK-IPB_Halle-PB002427
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: 1801
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0kn9-0790000000-e534f752489cf0f09c65
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
65.032 93.910 8
89.066 248.358 23
91.045 3473.433 346
104.055 262.687 25
105.064 104.896 9
116.052 211.164 20
117.060 1050.149 104
123.068 86.269 7
127.078 132.239 12
132.043 4619.105 460
133.051 6602.985 659
135.030 4099.702 408
141.090 161.612 15
143.073 260.298 25
152.084 200.597 19
153.040 406.149 39
154.063 144.478 13
155.071 359.403 34
159.066 222.507 21
160.037 374.925 36
167.069 655.522 64
168.075 452.537 44
169.082 1704.478 169
179.065 286.149 27
180.070 2687.761 267
181.077 659.702 64
182.049 651.343 64
183.056 661.493 65
185.070 119.403 10
195.054 3108.060 309
196.059 3107.463 309
197.066 2106.269 209
207.052 385.672 37
208.058 8537.313 852
209.066 3628.657 361
210.038 457.791 44
211.046 469.075 45
213.060 108.478 9
223.045 8549.254 853
224.052 7713.433 770
225.061 2445.970 243
226.032 208.836 19
251.037 533.134 52
252.045 1143.284 113
253.051 10000.000 999
//
system version 2.2.6-SNAPSHOT