ACCESSION: MSBNK-LCSB-LU089854
RECORD_TITLE: Kaempferol; LC-ESI-QFT; MS2; CE: 60; 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 3916
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3915
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6142549.724365
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-2940000000-bca7654aaff1eb46df5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.48
63.024 C5H3- 1 63.024 0
65.0033 C4HO- 1 65.0033 -0.24
65.0398 C5H5- 1 65.0397 1.86
67.0189 C4H3O- 1 67.0189 -0.11
68.9981 C3HO2- 1 68.9982 -0.88
79.0189 C5H3O- 1 79.0189 0.13
80.0267 C5H4O- 1 80.0268 -0.19
81.0346 C5H5O- 1 81.0346 0.7
83.0139 C4H3O2- 1 83.0139 0.36
89.0397 C7H5- 1 89.0397 0.03
91.0189 C6H3O- 1 91.0189 0.12
93.0346 C6H5O- 1 93.0346 0.16
95.0138 C5H3O2- 1 95.0139 -0.05
95.0503 C6H7O- 1 95.0502 0.26
97.0295 C5H5O2- 1 97.0295 -0.26
107.0139 C6H3O2- 1 107.0139 0.3
108.0217 C6H4O2- 1 108.0217 0.55
109.0295 C6H5O2- 1 109.0295 -0.27
111.0087 C5H3O3- 1 111.0088 -0.46
115.0553 C9H7- 1 115.0553 -0.41
117.0345 C8H5O- 1 117.0346 -0.33
119.0138 C7H3O2- 1 119.0139 -0.56
119.0503 C8H7O- 1 119.0502 0.45
120.0217 C7H4O2- 1 120.0217 -0.08
121.0295 C7H5O2- 1 121.0295 -0.43
123.0088 C6H3O3- 1 123.0088 0.39
123.0452 C7H7O2- 1 123.0452 0.57
124.0165 C6H4O3- 1 124.0166 -1.06
129.0348 C9H5O- 1 129.0346 1.28
129.0707 C10H9- 1 129.071 -1.75
130.0423 C9H6O- 1 130.0424 -1.17
131.0502 C9H7O- 1 131.0502 -0.56
132.0216 C8H4O2- 1 132.0217 -0.35
133.0295 C8H5O2- 1 133.0295 0.25
133.066 C9H9O- 1 133.0659 0.65
135.0088 C7H3O3- 1 135.0088 -0.09
135.0451 C8H7O2- 1 135.0452 -0.27
136.0167 C7H4O3- 1 136.0166 0.6
137.0244 C7H5O3- 1 137.0244 -0.49
139.0553 C11H7- 1 139.0553 0.13
141.0346 C10H5O- 1 141.0346 0.02
141.071 C11H9- 1 141.071 0.28
143.0502 C10H7O- 1 143.0502 -0.05
145.0295 C9H5O2- 1 145.0295 -0.16
145.0658 C10H9O- 1 145.0659 -0.53
147.0085 C8H3O3- 1 147.0088 -1.82
147.0452 C9H7O2- 1 147.0452 0.09
149.0242 C8H5O3- 1 149.0244 -1.56
151.0036 C7H3O4- 1 151.0037 -0.23
152.0115 C7H4O4- 1 152.0115 -0.21
153.0191 C7H5O4- 1 153.0193 -1.29
154.0424 C11H6O- 1 154.0424 0.14
155.0502 C11H7O- 1 155.0502 -0.33
156.058 C11H8O- 1 156.0581 -0.21
157.0295 C10H5O2- 1 157.0295 -0.33
157.0658 C11H9O- 1 157.0659 -0.48
158.0373 C10H6O2- 1 158.0373 -0.21
159.0451 C10H7O2- 1 159.0452 -0.28
161.0244 C9H5O3- 1 161.0244 0.1
161.0604 C10H9O2- 1 161.0608 -2.32
163.0038 C8H3O4- 1 163.0037 0.66
164.0116 C8H4O4- 1 164.0115 0.4
165.0194 C8H5O4- 1 165.0193 0.42
167.0502 C12H7O- 1 167.0502 -0.27
168.0579 C12H8O- 1 168.0581 -0.88
169.0292 C11H5O2- 1 169.0295 -1.62
169.066 C12H9O- 1 169.0659 0.41
170.0371 C11H6O2- 1 170.0373 -1.5
171.0452 C11H7O2- 1 171.0452 0.13
173.0244 C10H5O3- 1 173.0244 -0.31
173.0605 C11H9O2- 1 173.0608 -1.69
174.0322 C10H6O3- 1 174.0322 -0.47
175.0403 C10H7O3- 1 175.0401 1.12
182.0377 C12H6O2- 1 182.0373 2.16
183.0451 C12H7O2- 1 183.0452 -0.25
184.053 C12H8O2- 1 184.053 0.27
185.0608 C12H9O2- 1 185.0608 -0.12
186.0324 C11H6O3- 1 186.0322 0.6
187.0401 C11H7O3- 1 187.0401 0.04
189.0556 C11H9O3- 1 189.0557 -0.65
190.9981 C9H3O5- 1 190.9986 -2.36
191.0346 C10H7O4- 1 191.035 -2.17
192.0064 C9H4O5- 1 192.0064 -0.19
195.0452 C13H7O2- 1 195.0452 0.03
196.0532 C13H8O2- 1 196.053 1.37
197.0241 C12H5O3- 1 197.0244 -1.37
197.0609 C13H9O2- 1 197.0608 0.45
198.0325 C12H6O3- 1 198.0322 1.35
199.04 C12H7O3- 1 199.0401 -0.41
200.0476 C12H8O3- 1 200.0479 -1.23
201.0557 C12H9O3- 1 201.0557 -0.22
202.0286 C11H6O4- 1 202.0272 7.39
210.0327 C13H6O3- 1 210.0322 2.15
211.04 C13H7O3- 1 211.0401 -0.09
212.0478 C13H8O3- 1 212.0479 -0.22
213.0196 C12H5O4- 1 213.0193 1.41
213.0558 C13H9O3- 1 213.0557 0.3
214.0272 C12H6O4- 1 214.0272 0.2
215.0351 C12H7O4- 1 215.035 0.36
217.0505 C12H9O4- 1 217.0506 -0.39
219.0297 C11H7O5- 1 219.0299 -0.82
223.0397 C14H7O3- 1 223.0401 -1.46
227.0351 C13H7O4- 1 227.035 0.32
228.0432 C13H8O4- 1 228.0428 1.67
229.0506 C13H9O4- 1 229.0506 -0.33
238.0274 C14H6O4- 1 238.0272 0.83
239.035 C14H7O4- 1 239.035 -0.13
240.0429 C14H8O4- 1 240.0428 0.26
241.0503 C14H9O4- 1 241.0506 -1.32
243.0301 C13H7O5- 1 243.0299 0.75
255.0299 C14H7O5- 1 255.0299 0.07
256.0375 C14H8O5- 1 256.0377 -0.88
257.0461 C14H9O5- 1 257.0455 2.16
267.0301 C15H7O5- 1 267.0299 0.79
268.0378 C15H8O5- 1 268.0377 0.29
284.0327 C15H8O6- 1 284.0326 0.22
285.0405 C15H9O6- 1 285.0405 0.17
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
55.0189 4345 13
63.024 60348.5 183
65.0033 44433.1 135
65.0398 10701.6 32
67.0189 17366.4 52
68.9981 5986.7 18
79.0189 18304.2 55
80.0267 7077.8 21
81.0346 2662.4 8
83.0139 58017.6 176
89.0397 7250.7 22
91.0189 22456.5 68
93.0346 206234.8 627
95.0138 31077.3 94
95.0503 4173.6 12
97.0295 2428 7
107.0139 71591.1 217
108.0217 42915.1 130
109.0295 67932 206
111.0087 5667.2 17
115.0553 6062.4 18
117.0345 85553.7 260
119.0138 21956.1 66
119.0503 15583.4 47
120.0217 2282.5 6
121.0295 20932.8 63
123.0088 20800.8 63
123.0452 34038.8 103
124.0165 4622.5 14
129.0348 7498.9 22
129.0707 2226.6 6
130.0423 22388.6 68
131.0502 34536.2 105
132.0216 6776.6 20
133.0295 35057.9 106
133.066 3912.2 11
135.0088 42197.3 128
135.0451 8107.3 24
136.0167 11001.6 33
137.0244 45624.3 138
139.0553 2259.5 6
141.0346 4269.8 12
141.071 12014.8 36
143.0502 99134.8 301
145.0295 78550.3 239
145.0658 13671.3 41
147.0085 3130.5 9
147.0452 9873 30
149.0242 2321.7 7
151.0036 33605.2 102
152.0115 3007.3 9
153.0191 5610.5 17
154.0424 56016.2 170
155.0502 45273.3 137
156.058 27002.5 82
157.0295 30123.1 91
157.0658 55904.2 170
158.0373 21027.5 63
159.0451 122357.9 372
161.0244 57805.4 175
161.0604 7921.4 24
163.0038 38440.8 116
164.0116 22170.3 67
165.0194 14736.8 44
167.0502 40930.4 124
168.0579 19746.9 60
169.0292 6684.4 20
169.066 41036.5 124
170.0371 6516 19
171.0452 79881.2 243
173.0244 32062.7 97
173.0605 12977.5 39
174.0322 12294.1 37
175.0403 9599.7 29
182.0377 9521.2 28
183.0451 42452.7 129
184.053 36162.6 110
185.0608 114137.3 347
186.0324 5611.5 17
187.0401 127721.8 388
189.0556 9540.6 29
190.9981 4096.4 12
191.0346 9981.4 30
192.0064 9079.6 27
195.0452 25114 76
196.0532 8657.5 26
197.0241 3902.7 11
197.0609 6937.6 21
198.0325 13657.3 41
199.04 14876.5 45
200.0476 6684.3 20
201.0557 30591.6 93
202.0286 2403.4 7
210.0327 9421.1 28
211.04 84984.5 258
212.0478 12777.9 38
213.0196 10255.4 31
213.0558 30775.7 93
214.0272 43677.1 132
215.0351 27906 84
217.0505 4001.7 12
219.0297 12708 38
223.0397 4880.3 14
227.0351 58908.7 179
228.0432 3826.5 11
229.0506 66820.8 203
238.0274 3198.4 9
239.035 89085.2 271
240.0429 22546.4 68
241.0503 7746 23
243.0301 25504.1 77
255.0299 41858.4 127
256.0375 12231.8 37
257.0461 10206.9 31
267.0301 11582.4 35
268.0378 23956 72
284.0327 11440.6 34
285.0405 328265.2 999
//
