ACCESSION: MSBNK-LCSB-LU089856
RECORD_TITLE: Kaempferol; LC-ESI-QFT; MS2; CE: 90; 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 3928
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3927
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 5878606.925781
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: splash10-014l-5910000000-12bad083f2b962955538
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.34
63.024 C5H3- 1 63.024 -0.06
65.0033 C4HO- 1 65.0033 0.23
65.0397 C5H5- 1 65.0397 -0.14
67.019 C4H3O- 1 67.0189 0.34
68.9982 C3HO2- 1 68.9982 0
75.024 C6H3- 1 75.024 -0.33
79.019 C5H3O- 1 79.0189 1.19
80.0268 C5H4O- 1 80.0268 0.86
81.0346 C5H5O- 1 81.0346 -0.34
83.0139 C4H3O2- 1 83.0139 0.55
89.0397 C7H5- 1 89.0397 0.2
91.019 C6H3O- 1 91.0189 0.87
91.0554 C7H7- 1 91.0553 0.6
93.0346 C6H5O- 1 93.0346 0.32
95.0139 C5H3O2- 1 95.0139 0.68
95.0503 C6H7O- 1 95.0502 0.34
107.0139 C6H3O2- 1 107.0139 0.02
108.0217 C6H4O2- 1 108.0217 0.26
109.0295 C6H5O2- 1 109.0295 -0.27
115.0552 C9H7- 1 115.0553 -1.01
117.0346 C8H5O- 1 117.0346 0.06
119.014 C7H3O2- 1 119.0139 0.91
119.0503 C8H7O- 1 119.0502 0.33
121.0294 C7H5O2- 1 121.0295 -0.55
123.0086 C6H3O3- 1 123.0088 -1.59
123.0451 C7H7O2- 1 123.0452 -0.36
124.0165 C6H4O3- 1 124.0166 -1.06
129.0346 C9H5O- 1 129.0346 0.21
130.0424 C9H6O- 1 130.0424 -0.35
131.0502 C9H7O- 1 131.0502 -0.32
132.0217 C8H4O2- 1 132.0217 0
133.0295 C8H5O2- 1 133.0295 -0.32
133.066 C9H9O- 1 133.0659 1.11
135.0088 C7H3O3- 1 135.0088 -0.09
135.0453 C8H7O2- 1 135.0452 0.75
137.0247 C7H5O3- 1 137.0244 2.07
139.0556 C11H7- 1 139.0553 1.89
141.0346 C10H5O- 1 141.0346 0.13
141.0709 C11H9- 1 141.071 -0.58
143.0503 C10H7O- 1 143.0502 0.27
145.0295 C9H5O2- 1 145.0295 -0.26
145.0659 C10H9O- 1 145.0659 -0.22
147.0454 C9H7O2- 1 147.0452 1.55
154.0423 C11H6O- 1 154.0424 -1.04
155.0503 C11H7O- 1 155.0502 0.46
156.0217 C10H4O2- 1 156.0217 0.04
156.0579 C11H8O- 1 156.0581 -0.89
157.0295 C10H5O2- 1 157.0295 -0.33
157.0658 C11H9O- 1 157.0659 -0.58
158.0373 C10H6O2- 1 158.0373 0.08
159.0451 C10H7O2- 1 159.0452 -0.28
161.0245 C9H5O3- 1 161.0244 0.39
163.0038 C8H3O4- 1 163.0037 0.66
167.0501 C12H7O- 1 167.0502 -0.54
169.0294 C11H5O2- 1 169.0295 -0.63
171.0455 C11H7O2- 1 171.0452 1.82
173.0243 C10H5O3- 1 173.0244 -0.49
173.0606 C11H9O2- 1 173.0608 -1.42
182.0374 C12H6O2- 1 182.0373 0.49
183.0452 C12H7O2- 1 183.0452 0.17
184.053 C12H8O2- 1 184.053 -0.06
185.0245 C11H5O3- 1 185.0244 0.58
185.0606 C12H9O2- 1 185.0608 -1.11
187.0401 C11H7O3- 1 187.0401 0.36
190.9987 C9H3O5- 1 190.9986 0.35
195.0451 C13H7O2- 1 195.0452 -0.13
197.0245 C12H5O3- 1 197.0244 0.18
199.0403 C12H7O3- 1 199.0401 1.05
201.0554 C12H9O3- 1 201.0557 -1.51
210.0324 C13H6O3- 1 210.0322 0.7
211.0401 C13H7O3- 1 211.0401 0.27
213.0193 C12H5O4- 1 213.0193 0.05
223.0406 C14H7O3- 1 223.0401 2.51
226.0271 C13H6O4- 1 226.0272 -0.16
227.035 C13H7O4- 1 227.035 0.05
238.0273 C14H6O4- 1 238.0272 0.63
239.0346 C14H7O4- 1 239.035 -1.47
240.0422 C14H8O4- 1 240.0428 -2.47
255.0297 C14H7O5- 1 255.0299 -0.71
267.0302 C15H7O5- 1 267.0299 1.25
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
55.0189 3228.9 18
63.024 73420 414
65.0033 102931.9 581
65.0397 14225.1 80
67.019 26478.6 149
68.9982 13112.9 74
75.024 2272.1 12
79.019 8633.8 48
80.0268 9832.9 55
81.0346 2606.7 14
83.0139 23637 133
89.0397 14319.6 80
91.019 23813.8 134
91.0554 2067.9 11
93.0346 165398.6 934
95.0139 23135.6 130
95.0503 16137.2 91
107.0139 22139 125
108.0217 43331.2 244
109.0295 17601.5 99
115.0552 14632.6 82
117.0346 176848.9 999
119.014 5543.2 31
119.0503 18123.2 102
121.0294 14137.5 79
123.0086 1871.8 10
123.0451 16572.3 93
124.0165 2392.8 13
129.0346 9196.7 51
130.0424 21760.5 122
131.0502 17757.6 100
132.0217 23841 134
133.0295 15952.6 90
133.066 3029.6 17
135.0088 8640 48
135.0453 5881.9 33
137.0247 3657.1 20
139.0556 3491.3 19
141.0346 16781.5 94
141.0709 2123.3 11
143.0503 44508 251
145.0295 46561.5 263
145.0659 5336.4 30
147.0454 4137.2 23
154.0423 19353.7 109
155.0503 21516.5 121
156.0217 7992.7 45
156.0579 11631.4 65
157.0295 18945.6 107
157.0658 7620.7 43
158.0373 30364.2 171
159.0451 38620.8 218
161.0245 31348.1 177
163.0038 10851 61
167.0501 18559 104
169.0294 6551.2 37
171.0455 11536.7 65
173.0243 7168.2 40
173.0606 3052.5 17
182.0374 38356.8 216
183.0452 41714.8 235
184.053 7411.3 41
185.0245 7020.4 39
185.0606 3637.2 20
187.0401 13968.4 78
190.9987 4460.8 25
195.0451 5589.5 31
197.0245 3119.4 17
199.0403 5145.4 29
201.0554 1983.3 11
210.0324 11033.2 62
211.0401 26840.4 151
213.0193 6803.6 38
223.0406 3218.8 18
226.0271 2322.3 13
227.035 35380.8 199
238.0273 2610.8 14
239.0346 8684.4 49
240.0422 2216.1 12
255.0297 11591.4 65
267.0302 6694.2 37
//
