MassBank Record: MSBNK-IPB_Halle-PB004122
ACCESSION: MSBNK-IPB_Halle-PB004122
RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0f79-0970000000-ca953d330ffd7b6b0f26
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
65.000 33.004 2
67.000 36.858 2
69.000 478.766 46
71.000 17.188 0
77.000 161.628 15
79.000 98.534 8
81.000 57.769 4
83.000 13.524 0
89.000 11.892 0
91.000 46.708 3
93.000 351.240 34
94.000 37.951 2
95.000 35.096 2
97.000 22.992 1
99.000 13.442 0
103.000 81.787 7
105.000 312.200 30
107.000 306.925 29
109.000 374.641 36
110.000 15.207 0
111.000 546.921 53
115.000 129.384 11
117.000 21.013 1
119.000 94.030 8
121.000 2479.026 246
123.000 30.480 2
124.000 15.127 0
125.000 26.215 1
126.000 16.901 0
127.000 150.357 14
128.000 157.339 14
129.000 171.043 16
131.000 85.365 7
132.000 15.781 0
133.000 547.275 53
134.000 25.851 1
135.000 132.448 12
136.000 86.093 7
137.000 1151.646 114
138.000 10.248 0
139.000 90.120 8
141.000 213.681 20
143.000 47.009 3
145.000 335.790 32
147.000 702.441 69
149.000 44.635 3
151.000 31.274 2
152.000 18.090 0
153.000 5942.044 593
155.000 35.295 2
157.000 938.102 92
159.000 14.742 0
160.000 38.378 2
161.000 340.055 33
163.000 55.492 4
165.000 3127.685 311
166.000 24.487 1
167.000 51.176 4
168.000 30.862 2
169.000 102.681 9
171.000 395.453 38
173.000 71.471 6
174.000 17.526 0
175.000 280.666 27
179.000 79.476 6
181.000 11.547 0
183.000 68.714 5
184.000 84.158 7
185.000 854.659 84
187.000 17.179 0
188.000 53.605 4
189.000 229.084 21
190.000 16.372 0
191.000 20.071 1
193.000 64.851 5
194.000 52.710 4
195.000 85.175 7
197.000 229.816 21
199.000 122.491 11
200.000 20.279 1
201.000 72.491 6
202.000 27.235 1
203.000 239.702 22
207.000 14.468 0
212.000 114.662 10
213.000 2407.431 239
216.000 111.209 10
217.000 114.619 10
218.000 50.194 4
219.000 20.446 1
223.000 56.011 4
225.000 25.402 1
227.000 25.422 1
229.000 357.116 34
230.000 11.216 0
231.000 666.640 65
232.000 31.036 2
240.000 25.218 1
241.000 1013.688 100
242.000 67.198 5
243.000 121.867 11
244.000 18.452 0
245.000 92.557 8
251.000 12.223 0
252.000 18.179 0
257.000 34.786 2
258.000 1786.565 177
259.000 478.882 46
263.000 12.175 0
268.000 11.374 0
269.000 161.340 15
270.000 27.945 1
285.000 30.781 2
286.000 14.554 0
287.000 10000.000 999
//
system version 2.2.6-SNAPSHOT