MassBank Record: MSBNK-IPB_Halle-PB005706
ACCESSION: MSBNK-IPB_Halle-PB005706
RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2141
COMMENT: CONFIDENCE confident structure
CH$NAME: Kaempferol
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$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$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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: splash10-0f79-0690000000-4ea7ac373b7544205bba
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
107.053 50.050 4
115.055 70.070 6
115.075 10.010 0
117.028 30.030 2
117.069 40.040 3
117.085 10.010 0
118.037 10.010 0
119.046 110.110 10
121.027 1271.271 126
121.071 10.010 0
122.031 80.080 7
123.036 20.020 1
124.014 30.030 2
125.016 10.010 0
127.049 180.180 17
128.060 360.360 35
129.036 30.030 2
129.066 340.340 33
130.039 20.020 1
130.081 10.010 0
131.048 90.090 8
132.076 20.020 1
133.027 250.250 24
134.031 70.070 6
135.043 100.100 9
135.065 20.020 1
135.084 10.010 0
136.011 40.040 3
136.040 20.020 1
137.022 840.841 83
137.039 20.020 1
138.025 160.160 15
139.052 250.250 24
140.057 10.010 0
141.069 180.180 17
142.036 20.020 1
142.073 50.050 4
143.045 20.020 1
143.567 10.010 0
144.049 60.060 5
145.024 40.040 3
145.063 550.551 54
145.171 20.020 1
145.631 10.010 0
146.034 30.030 2
146.063 10.010 0
146.623 10.010 0
147.042 970.971 96
148.045 70.070 6
149.021 60.060 5
153.017 9009.009 899
153.109 10.010 0
154.019 460.460 45
154.064 10.010 0
155.027 10.010 0
155.045 70.070 6
155.083 10.010 0
156.052 50.050 4
156.071 10.010 0
157.063 1951.952 194
157.550 10.010 0
158.065 190.190 18
159.074 10.010 0
160.050 60.060 5
161.057 590.591 58
162.018 10.010 0
162.057 10.010 0
162.398 10.010 0
163.034 60.060 5
165.017 1861.862 185
165.117 10.010 0
166.019 160.160 15
167.022 20.020 1
167.047 50.050 4
168.052 100.100 9
169.068 40.040 3
170.067 30.030 2
171.041 610.611 60
171.263 10.010 0
172.041 40.040 3
173.016 10.010 0
173.061 40.040 3
174.023 20.020 1
175.038 80.080 7
175.077 60.060 5
175.146 10.010 0
176.032 20.020 1
177.012 10.010 0
177.049 30.030 2
179.025 40.040 3
179.045 10.010 0
181.008 70.070 6
181.091 10.010 0
183.030 540.540 53
183.184 10.010 0
184.009 10.010 0
184.045 200.200 19
184.997 10.010 0
185.056 920.921 91
186.055 180.180 17
187.064 30.030 2
188.038 10.010 0
189.049 110.110 10
191.027 20.020 1
193.015 50.050 4
194.869 10.010 0
195.037 80.080 7
195.356 20.020 1
196.052 10.010 0
197.053 120.120 11
198.063 20.020 1
198.925 30.030 2
199.037 40.040 3
199.096 10.010 0
200.046 10.010 0
201.051 70.070 6
201.094 10.010 0
202.058 110.110 10
203.028 30.030 2
203.067 310.310 30
204.038 40.040 3
205.038 10.010 0
207.025 40.040 3
208.038 10.010 0
210.877 10.010 0
212.042 310.310 30
213.051 4854.855 484
213.197 10.010 0
214.057 630.631 62
215.028 30.030 2
215.062 40.040 3
216.038 670.671 66
217.043 190.190 18
217.079 10.010 0
218.022 60.060 5
218.052 50.050 4
219.037 20.020 1
219.060 70.070 6
219.121 10.010 0
220.021 20.020 1
221.050 10.010 0
223.029 60.060 5
224.043 90.090 8
225.054 60.060 5
226.011 10.010 0
227.464 10.010 0
229.047 1681.682 167
230.052 330.330 32
230.997 20.020 1
231.061 1421.421 141
231.158 10.010 0
232.029 50.050 4
232.063 40.040 3
232.087 20.020 1
234.945 110.110 10
235.055 50.050 4
236.945 40.040 3
240.040 140.140 13
241.045 1711.712 170
241.117 10.010 0
241.989 10.010 0
242.052 410.410 40
242.146 30.030 2
243.063 190.190 18
244.036 80.080 7
244.920 10.010 0
245.041 220.220 21
245.120 10.010 0
251.032 20.020 1
252.035 60.060 5
253.044 10.010 0
253.931 30.030 2
256.050 10.010 0
257.040 360.360 35
257.135 20.020 1
258.048 3693.694 368
258.172 30.030 2
258.202 20.020 1
258.880 10.010 0
259.055 1331.331 132
259.155 20.020 1
260.059 120.120 11
261.871 20.020 1
263.048 50.050 4
263.897 10.010 0
263.928 20.020 1
264.057 10.010 0
269.040 640.641 63
269.117 20.020 1
269.144 10.010 0
270.014 10.010 0
270.046 110.110 10
271.043 10.010 0
272.037 30.030 2
272.065 10.010 0
285.034 260.260 25
286.042 250.250 24
286.115 10.010 0
287.050 10000.000 999
287.142 80.080 7
287.177 20.020 1
287.988 10.010 0
288.053 1461.461 145
289.075 20.020 1
302.014 10.010 0
307.009 10.010 0
323.055 10.010 0
340.086 10.010 0
352.036 10.010 0
358.695 10.010 0
361.007 10.010 0
364.186 10.010 0
385.913 10.010 0
488.372 10.010 0
503.868 10.010 0
511.638 10.010 0
515.157 10.010 0
534.485 10.010 0
620.324 10.010 0
//
system version 2.2.6-SNAPSHOT