MassBank Record: MSBNK-IPB_Halle-PB002428
ACCESSION: MSBNK-IPB_Halle-PB002428
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:55 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 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-2920000000-fac216a92b3fa4914a04
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
63.052 205.985 19
65.032 770.355 76
67.047 123.173 11
77.066 156.715 14
89.064 487.613 47
91.043 5335.421 532
92.051 139.388 12
93.059 118.998 10
95.072 120.181 11
104.055 1571.329 156
105.063 105.289 9
107.042 150.313 14
116.052 290.049 28
117.060 888.657 87
127.077 93.737 8
129.058 151.914 14
130.064 135.908 12
132.043 10000.000 999
133.051 2985.386 297
135.030 826.722 81
141.060 317.884 30
143.073 178.497 16
152.085 156.089 14
153.044 149.756 13
154.063 412.874 40
155.071 234.308 22
167.068 1615.866 160
168.073 177.662 16
169.081 473.904 46
180.069 2154.488 214
182.049 392.971 38
183.055 137.926 12
195.052 6687.543 667
196.057 532.568 52
197.064 161.656 15
208.058 2699.374 268
223.045 5680.584 567
224.053 500.348 49
251.037 246.834 23
//
system version 2.2.6-SNAPSHOT