MassBank Record: MSBNK-IPB_Halle-PB000167
ACCESSION: MSBNK-IPB_Halle-PB000167
RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.03, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 141
COMMENT: CONFIDENCE confident structure
CH$NAME: Kaempferol
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonol
CH$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$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0v4i-2900000000-3974877b8590facbb784
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
53.036 173.989 16
55.015 297.452 28
57.067 127.768 11
65.037 834.446 82
67.017 723.638 71
68.996 3909.490 389
70.062 116.257 10
77.037 1014.060 100
78.045 89.367 7
79.054 868.102 85
81.033 493.937 48
83.013 180.756 17
89.036 107.733 9
91.052 495.079 48
93.034 834.974 82
94.041 96.837 8
95.047 331.019 32
97.028 383.304 37
103.053 232.162 22
105.039 1017.575 100
106.043 154.569 14
107.049 1532.513 152
108.023 384.886 37
109.027 645.694 63
111.043 786.028 77
115.053 1760.984 175
116.058 133.831 12
117.065 319.508 30
119.051 910.369 90
121.030 7381.371 737
122.034 222.056 21
123.042 165.554 15
125.023 183.216 17
127.049 717.223 70
128.060 2321.617 231
129.064 988.577 97
131.049 655.097 64
132.053 101.230 9
133.029 212.127 20
134.032 106.063 9
135.046 212.478 20
136.014 320.650 31
137.022 1252.197 124
139.054 787.170 77
140.059 87.680 7
141.069 273.023 26
143.049 425.308 41
144.055 105.097 9
145.061 766.344 75
147.044 905.097 89
151.042 120.387 11
153.018 10000.000 999
154.022 317.838 30
155.059 676.626 66
156.060 107.645 9
157.066 2118.629 210
158.066 118.893 10
160.053 170.475 16
161.055 387.610 37
163.041 221.441 21
165.020 592.794 58
166.030 93.937 8
167.051 203.954 19
168.059 244.376 23
171.047 675.220 66
183.041 150.439 14
184.055 407.206 39
185.063 445.870 43
187.041 135.149 12
188.051 93.409 8
195.050 132.601 12
197.058 87.654 7
201.058 155.185 14
203.037 105.185 9
212.053 95.782 8
213.059 1355.888 134
216.044 252.636 24
229.052 1097.540 108
230.056 92.091 8
241.052 179.613 16
257.053 177.065 16
258.048 185.149 17
269.043 128.910 11
285.041 122.320 11
//
system version 2.2.6-SNAPSHOT