ACCESSION: MSBNK-LCSB-LU089853
RECORD_TITLE: Kaempferol; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 898
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3906
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3905
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Kaempferol
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10O6
CH$EXACT_MASS: 286.0477
CH$SMILES: OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O
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: CAS
520-18-3
CH$LINK: CHEBI
28499
CH$LINK: KEGG
C05903
CH$LINK: LIPIDMAPS
LMPK12110003
CH$LINK: PUBCHEM
CID:5280863
CH$LINK: INCHIKEY
IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4444395
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.377 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0405
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6459846.507813
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-000i-0490000000-90095fcb57426a8901c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.024 C5H3- 1 63.024 -0.12
65.0032 C4HO- 1 65.0033 -0.94
67.0189 C4H3O- 1 67.0189 -1.25
79.0189 C5H3O- 1 79.0189 -0.64
83.0139 C4H3O2- 1 83.0139 0.45
91.0189 C6H3O- 1 91.0189 -0.81
93.0346 C6H5O- 1 93.0346 0.24
95.014 C5H3O2- 1 95.0139 1.24
97.0297 C5H5O2- 1 97.0295 2.1
107.0139 C6H3O2- 1 107.0139 0.16
108.0216 C6H4O2- 1 108.0217 -0.51
109.0295 C6H5O2- 1 109.0295 -0.06
117.0346 C8H5O- 1 117.0346 0.06
119.0139 C7H3O2- 1 119.0139 0.27
119.0505 C8H7O- 1 119.0502 1.93
121.0295 C7H5O2- 1 121.0295 0.2
123.0088 C6H3O3- 1 123.0088 -0.04
123.0452 C7H7O2- 1 123.0452 0.75
130.0424 C9H6O- 1 130.0424 -0.35
131.05 C9H7O- 1 131.0502 -1.84
132.0217 C8H4O2- 1 132.0217 0.35
133.0295 C8H5O2- 1 133.0295 0.25
135.0088 C7H3O3- 1 135.0088 0.13
136.0165 C7H4O3- 1 136.0166 -0.74
137.0246 C7H5O3- 1 137.0244 1.07
141.0708 C11H9- 1 141.071 -1.45
143.0502 C10H7O- 1 143.0502 -0.37
145.0294 C9H5O2- 1 145.0295 -0.37
145.0658 C10H9O- 1 145.0659 -0.64
147.0088 C8H3O3- 1 147.0088 0.05
147.0453 C9H7O2- 1 147.0452 1.23
151.0037 C7H3O4- 1 151.0037 0.07
152.0113 C7H4O4- 1 152.0115 -1.31
153.0194 C7H5O4- 1 153.0193 0.61
154.0424 C11H6O- 1 154.0424 0.05
155.0502 C11H7O- 1 155.0502 -0.33
156.0582 C11H8O- 1 156.0581 0.87
157.0295 C10H5O2- 1 157.0295 0.16
157.066 C11H9O- 1 157.0659 0.4
158.0372 C10H6O2- 1 158.0373 -0.69
159.0452 C10H7O2- 1 159.0452 0.39
161.0245 C9H5O3- 1 161.0244 0.29
161.0612 C10H9O2- 1 161.0608 2.61
163.0038 C8H3O4- 1 163.0037 0.57
164.0115 C8H4O4- 1 164.0115 0.12
165.0193 C8H5O4- 1 165.0193 0.05
167.0502 C12H7O- 1 167.0502 -0.08
168.058 C12H8O- 1 168.0581 -0.52
169.0142 C7H5O5- 1 169.0142 -0.37
169.0659 C12H9O- 1 169.0659 0.13
171.0452 C11H7O2- 1 171.0452 0.04
173.0245 C10H5O3- 1 173.0244 0.66
173.0606 C11H9O2- 1 173.0608 -1.07
174.0323 C10H6O3- 1 174.0322 0.15
175.0399 C10H7O3- 1 175.0401 -1.23
182.0376 C12H6O2- 1 182.0373 1.75
183.045 C12H7O2- 1 183.0452 -0.75
184.053 C12H8O2- 1 184.053 0.27
185.0608 C12H9O2- 1 185.0608 0.21
187.0402 C11H7O3- 1 187.0401 0.53
189.0556 C11H9O3- 1 189.0557 -0.57
190.9981 C9H3O5- 1 190.9986 -2.52
191.0349 C10H7O4- 1 191.035 -0.41
192.0062 C9H4O5- 1 192.0064 -0.91
195.0452 C13H7O2- 1 195.0452 0.26
196.0531 C13H8O2- 1 196.053 0.51
197.061 C13H9O2- 1 197.0608 0.91
198.0327 C12H6O3- 1 198.0322 2.43
199.0402 C12H7O3- 1 199.0401 0.51
201.0557 C12H9O3- 1 201.0557 0.08
211.0402 C13H7O3- 1 211.0401 0.49
212.0485 C13H8O3- 1 212.0479 2.73
213.0557 C13H9O3- 1 213.0557 0.08
214.0272 C12H6O4- 1 214.0272 0.35
215.0352 C12H7O4- 1 215.035 0.78
217.0506 C12H9O4- 1 217.0506 0.03
219.03 C11H7O5- 1 219.0299 0.51
223.04 C14H7O3- 1 223.0401 -0.5
226.0268 C13H6O4- 1 226.0272 -1.51
227.0351 C13H7O4- 1 227.035 0.52
228.0428 C13H8O4- 1 228.0428 0.13
229.0506 C13H9O4- 1 229.0506 0.07
239.035 C14H7O4- 1 239.035 0.25
240.0428 C14H8O4- 1 240.0428 -0.06
241.0506 C14H9O4- 1 241.0506 -0.24
243.03 C13H7O5- 1 243.0299 0.37
255.0299 C14H7O5- 1 255.0299 0.13
256.0376 C14H8O5- 1 256.0377 -0.64
257.0459 C14H9O5- 1 257.0455 1.45
267.0302 C15H7O5- 1 267.0299 1.25
268.0376 C15H8O5- 1 268.0377 -0.51
284.0327 C15H8O6- 1 284.0326 0.32
285.0405 C15H9O6- 1 285.0405 0.28
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
63.024 22698.4 10
65.0032 16094.6 7
67.0189 4673.6 2
79.0189 4844.3 2
83.0139 36817.4 17
91.0189 7015.3 3
93.0346 78852.8 37
95.014 10114.1 4
97.0297 2277.8 1
107.0139 57753.4 27
108.0216 10076.3 4
109.0295 33267.5 15
117.0346 14405.3 6
119.0139 8251 3
119.0505 3005.7 1
121.0295 9380.1 4
123.0088 15652.2 7
123.0452 9605.9 4
130.0424 7260.1 3
131.05 9710.4 4
132.0217 2760.6 1
133.0295 19413.3 9
135.0088 32867.9 15
136.0165 6317.7 3
137.0246 31144.7 14
141.0708 10237.9 4
143.0502 45652.5 21
145.0294 27026.4 12
145.0658 12355.2 5
147.0088 6244.5 2
147.0453 5087.5 2
151.0037 57474.5 27
152.0113 2562.4 1
153.0194 7217.5 3
154.0424 44727.4 21
155.0502 25783.1 12
156.0582 7238.2 3
157.0295 10189 4
157.066 37057.1 17
158.0372 5869.7 2
159.0452 43067.6 20
161.0245 19633.4 9
161.0612 6182.8 2
163.0038 42927.3 20
164.0115 15853.6 7
165.0193 24143.7 11
167.0502 19227.5 9
168.058 14844.8 7
169.0142 7748.9 3
169.0659 81174.5 38
171.0452 48832.6 23
173.0245 28661.4 13
173.0606 11763.9 5
174.0323 5574.4 2
175.0399 7480.3 3
182.0376 2945.9 1
183.045 7997.8 3
184.053 13190.7 6
185.0608 117631 55
187.0402 80049 38
189.0556 12077.2 5
190.9981 2807 1
191.0349 6807.7 3
192.0062 10513.5 4
195.0452 21137.7 10
196.0531 7890.9 3
197.061 15140.8 7
198.0327 10988.1 5
199.0402 21684.5 10
201.0557 27974 13
211.0402 46576.9 22
212.0485 10909.1 5
213.0557 53503 25
214.0272 44914.6 21
215.0352 39132.4 18
217.0506 6024.7 2
219.03 11001.9 5
223.04 3862.5 1
226.0268 3819.6 1
227.0351 26767.2 12
228.0428 2465.6 1
229.0506 108646.3 51
239.035 82819 39
240.0428 21482.7 10
241.0506 20646.1 9
243.03 40039.1 19
255.0299 25105.5 11
256.0376 13860.4 6
257.0459 41697.9 19
267.0302 11447.1 5
268.0376 14720 6
284.0327 13675.9 6
285.0405 2103070.2 999
//
