MassBank Record: MSBNK-IPB_Halle-PB004121
ACCESSION: MSBNK-IPB_Halle-PB004121
RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3321
COMMENT: CONFIDENCE confident structure
CH$NAME: Kaempferol
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C15H10O6
CH$EXACT_MASS: 286.04774
CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
CH$LINK: INCHIKEY
IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5280863
CH$LINK: COMPTOX
DTXSID7020768
AC$INSTRUMENT: TSQ QUANTUM AM
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0290000000-8aaa90bfd2ced6cf418a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
69.000 23.530 1
79.000 11.429 0
81.000 12.267 0
93.000 32.077 2
103.000 16.866 0
105.000 47.029 3
107.000 50.339 4
109.000 37.247 2
111.000 126.118 11
121.000 440.508 43
127.000 15.506 0
129.000 17.740 0
133.000 119.348 10
135.000 28.254 1
136.000 12.293 0
137.000 199.736 18
141.000 29.680 1
145.000 78.334 6
147.000 139.772 12
149.000 10.038 0
153.000 911.331 90
157.000 119.788 10
161.000 46.693 3
165.000 831.319 82
167.000 11.819 0
169.000 19.058 0
171.000 84.736 7
173.000 19.609 0
175.000 39.434 2
177.000 13.953 0
183.000 16.047 0
185.000 144.290 13
189.000 45.145 3
197.000 64.305 5
199.000 23.689 1
201.000 20.055 1
203.000 64.175 5
205.000 13.083 0
213.000 543.354 53
215.000 10.300 0
216.000 10.093 0
217.000 29.783 1
223.000 13.382 0
228.000 10.934 0
229.000 30.609 2
231.000 243.677 23
241.000 331.797 32
243.000 57.858 4
245.000 27.093 1
258.000 451.855 44
259.000 130.986 12
269.000 50.194 4
286.000 15.107 0
287.000 10000.000 999
//
system version 2.2.6-SNAPSHOT