ACCESSION: MSBNK-LCSB-LU089855
RECORD_TITLE: Kaempferol; LC-ESI-QFT; MS2; CE: 75; 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 3918
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3917
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 6602619.37207
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: splash10-00kf-3910000000-ebd71036f7f19360c462
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.79
63.024 C5H3- 1 63.024 -0.24
65.0033 C4HO- 1 65.0033 0.12
65.0396 C5H5- 1 65.0397 -0.49
67.0189 C4H3O- 1 67.0189 0.12
68.9983 C3HO2- 1 68.9982 1.11
75.0241 C6H3- 1 75.024 0.99
79.0191 C5H3O- 1 79.0189 1.48
80.0268 C5H4O- 1 80.0268 0.77
81.0346 C5H5O- 1 81.0346 0.23
83.0139 C4H3O2- 1 83.0139 0.18
89.0396 C7H5- 1 89.0397 -0.4
91.0189 C6H3O- 1 91.0189 -0.39
91.0551 C7H7- 1 91.0553 -2.5
93.0346 C6H5O- 1 93.0346 0.41
95.0139 C5H3O2- 1 95.0139 0.03
95.0503 C6H7O- 1 95.0502 0.5
107.0139 C6H3O2- 1 107.0139 0.3
108.0217 C6H4O2- 1 108.0217 0.33
109.0295 C6H5O2- 1 109.0295 -0.41
111.0089 C5H3O3- 1 111.0088 1.12
115.0553 C9H7- 1 115.0553 -0.02
117.0346 C8H5O- 1 117.0346 0.06
119.0137 C7H3O2- 1 119.0139 -1.33
119.0503 C8H7O- 1 119.0502 0.2
120.0216 C7H4O2- 1 120.0217 -0.97
121.0295 C7H5O2- 1 121.0295 0.2
123.0087 C6H3O3- 1 123.0088 -0.35
123.0452 C7H7O2- 1 123.0452 0.44
124.0167 C6H4O3- 1 124.0166 0.72
129.0347 C9H5O- 1 129.0346 0.68
129.0709 C10H9- 1 129.071 -0.56
130.0423 C9H6O- 1 130.0424 -0.94
131.0502 C9H7O- 1 131.0502 0.03
132.0218 C8H4O2- 1 132.0217 0.58
133.0295 C8H5O2- 1 133.0295 -0.32
133.0661 C9H9O- 1 133.0659 1.34
135.0088 C7H3O3- 1 135.0088 0.02
135.0453 C8H7O2- 1 135.0452 0.97
136.0168 C7H4O3- 1 136.0166 1.73
137.0245 C7H5O3- 1 137.0244 0.4
139.0554 C11H7- 1 139.0553 0.57
141.0346 C10H5O- 1 141.0346 -0.2
141.071 C11H9- 1 141.071 0.17
143.0502 C10H7O- 1 143.0502 0.06
145.0295 C9H5O2- 1 145.0295 0.16
145.0659 C10H9O- 1 145.0659 0.21
147.0454 C9H7O2- 1 147.0452 1.55
149.0244 C8H5O3- 1 149.0244 -0.12
151.0038 C7H3O4- 1 151.0037 0.48
154.0425 C11H6O- 1 154.0424 0.54
155.0502 C11H7O- 1 155.0502 -0.03
156.0218 C10H4O2- 1 156.0217 1.02
156.0582 C11H8O- 1 156.0581 1.16
157.0295 C10H5O2- 1 157.0295 -0.04
157.0658 C11H9O- 1 157.0659 -0.28
158.0373 C10H6O2- 1 158.0373 -0.11
159.0451 C10H7O2- 1 159.0452 -0.09
161.0245 C9H5O3- 1 161.0244 0.29
161.0611 C10H9O2- 1 161.0608 1.66
163.0038 C8H3O4- 1 163.0037 0.48
164.0114 C8H4O4- 1 164.0115 -0.53
167.0502 C12H7O- 1 167.0502 -0.27
168.0578 C12H8O- 1 168.0581 -1.34
169.0293 C11H5O2- 1 169.0295 -1.17
169.0661 C12H9O- 1 169.0659 1.22
170.0376 C11H6O2- 1 170.0373 1.82
171.0451 C11H7O2- 1 171.0452 -0.14
173.0242 C10H5O3- 1 173.0244 -1.02
173.0609 C11H9O2- 1 173.0608 0.52
174.032 C10H6O3- 1 174.0322 -1.52
182.0374 C12H6O2- 1 182.0373 0.24
183.0451 C12H7O2- 1 183.0452 -0.25
184.053 C12H8O2- 1 184.053 0.27
185.0244 C11H5O3- 1 185.0244 0.17
185.0609 C12H9O2- 1 185.0608 0.29
186.0325 C11H6O3- 1 186.0322 1.58
187.0401 C11H7O3- 1 187.0401 0.12
189.0554 C11H9O3- 1 189.0557 -1.87
190.9986 C9H3O5- 1 190.9986 0.03
192.0067 C9H4O5- 1 192.0064 1.4
195.0451 C13H7O2- 1 195.0452 -0.28
196.0535 C13H8O2- 1 196.053 2.53
197.0245 C12H5O3- 1 197.0244 0.33
198.0322 C12H6O3- 1 198.0322 -0.42
199.0404 C12H7O3- 1 199.0401 1.89
200.0482 C12H8O3- 1 200.0479 1.36
201.0562 C12H9O3- 1 201.0557 2.58
202.0274 C11H6O4- 1 202.0272 1.04
210.0323 C13H6O3- 1 210.0322 0.48
211.0401 C13H7O3- 1 211.0401 0.34
212.0481 C13H8O3- 1 212.0479 0.93
213.0193 C12H5O4- 1 213.0193 -0.02
213.0557 C13H9O3- 1 213.0557 -0.13
214.0269 C12H6O4- 1 214.0272 -1.15
215.0352 C12H7O4- 1 215.035 0.85
219.0297 C11H7O5- 1 219.0299 -0.68
223.0402 C14H7O3- 1 223.0401 0.52
227.035 C13H7O4- 1 227.035 0.12
229.0507 C13H9O4- 1 229.0506 0.14
239.035 C14H7O4- 1 239.035 0.19
240.0432 C14H8O4- 1 240.0428 1.72
243.0305 C13H7O5- 1 243.0299 2.63
255.03 C14H7O5- 1 255.0299 0.25
267.0302 C15H7O5- 1 267.0299 1.14
268.0376 C15H8O5- 1 268.0377 -0.51
285.0405 C15H9O6- 1 285.0405 0.17
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
55.0189 3123.9 14
63.024 72951.4 333
65.0033 81809.3 373
65.0396 12248 55
67.0189 24144.9 110
68.9983 11943.6 54
75.0241 2646 12
79.0191 14581 66
80.0268 12406.6 56
81.0346 4375.1 19
83.0139 41495.3 189
89.0396 11275.5 51
91.0189 31126.7 142
91.0551 2715.7 12
93.0346 218613.1 999
95.0139 31319.3 143
95.0503 12601.1 57
107.0139 41694.6 190
108.0217 60075.4 274
109.0295 38590.4 176
111.0089 2810.3 12
115.0553 13654.2 62
117.0346 152082.8 694
119.0137 12634.4 57
119.0503 23313.6 106
120.0216 1852.9 8
121.0295 20262.2 92
123.0087 8328.6 38
123.0452 32698.4 149
124.0167 5061.2 23
129.0347 14300.3 65
129.0709 4295.8 19
130.0423 25062.7 114
131.0502 37079.1 169
132.0218 14500.9 66
133.0295 26806.8 122
133.0661 5070.9 23
135.0088 25124.6 114
135.0453 11967 54
136.0168 5427.9 24
137.0245 17562.5 80
139.0554 4236.6 19
141.0346 13216.7 60
141.071 5476.2 25
143.0502 96988.4 443
145.0295 86779.4 396
145.0659 6409.3 29
147.0454 7834.9 35
149.0244 2873.4 13
151.0038 12501.7 57
154.0425 28968.9 132
155.0502 32305.5 147
156.0218 3617.7 16
156.0582 29532.3 134
157.0295 26460.9 120
157.0658 25458.9 116
158.0373 27600.1 126
159.0451 89033.8 406
161.0245 55603.5 254
161.0611 3035.9 13
163.0038 15549.9 71
164.0114 11237.4 51
167.0502 29880.9 136
168.0578 5503.1 25
169.0293 9921.9 45
169.0661 5637 25
170.0376 3311.4 15
171.0451 38879.7 177
173.0242 19924.6 91
173.0609 6588.7 30
174.032 6638.5 30
182.0374 17696.5 80
183.0451 49812 227
184.053 23782.3 108
185.0244 7491.9 34
185.0609 35576.8 162
186.0325 2786.2 12
187.0401 61776 282
189.0554 2210.7 10
190.9986 7987.9 36
192.0067 2123.2 9
195.0451 14684.1 67
196.0535 2233.1 10
197.0245 3781.1 17
198.0322 5191.1 23
199.0404 3952.4 18
200.0482 4903.9 22
201.0562 10154.8 46
202.0274 2178.5 9
210.0323 14263.9 65
211.0401 57428.3 262
212.0481 4264.8 19
213.0193 9999.5 45
213.0557 4879.3 22
214.0269 11358.7 51
215.0352 5196 23
219.0297 3097.1 14
223.0402 5364.9 24
227.035 59642.1 272
229.0507 5223.4 23
239.035 33930.7 155
240.0432 5671.2 25
243.0305 3793.5 17
255.03 29848 136
267.0302 13121.3 59
268.0376 6533.1 29
285.0405 16836.9 76
//
