ACCESSION: MSBNK-MetaboLights-ML004501
RECORD_TITLE: kaempferol; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 45
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: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c21
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: CHEBI
28499
CH$LINK: KEGG
C05903
CH$LINK: LIPIDMAPS
LMPK12110003
CH$LINK: PUBCHEM
CID:5280863
CH$LINK: INCHIKEY
IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4444395
CH$LINK: COMPTOX
DTXSID7020768
AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 287.055
MS$FOCUSED_ION: PRECURSOR_M/Z 287.055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0
PK$SPLASH: splash10-000i-0190000000-42ad362341b40ec16ce3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0332 C7H5O+ 1 105.0335 -2.87
107.0491 C7H7O+ 1 107.0491 -0.11
109.0286 C6H5O2+ 1 109.0284 1.6
111.0077 C5H3O3+ 1 111.0077 0.36
121.0284 C7H5O2+ 1 121.0284 -0.05
127.0414 C9H5N+ 1 127.0417 -1.97
133.028 C8H5O2+ 1 133.0284 -2.75
135.0439 C8H7O2+ 1 135.0441 -0.78
137.0233 C7H5O3+ 1 137.0233 0
145.0654 C10H9O+ 1 145.0648 3.99
147.0439 C9H7O2+ 1 147.0441 -1.06
148.0474 C4H8N2O4+ 1 148.0479 -3.09
153.0182 C7H5O4+ 1 153.0182 0.1
154.0216 C2H6N2O6+ 1 154.022 -2.58
157.0645 C11H9O+ 1 157.0648 -1.79
164.0556 C5H10NO5+ 1 164.0553 1.59
165.0183 C8H5O4+ 1 165.0182 0.7
166.0213 C3H6N2O6+ 1 166.022 -4.5
171.0446 C11H7O2+ 1 171.0441 3.06
181.9727 C6NO6+ 1 181.972 3.99
183.0289 C8H7O5+ 1 183.0288 0.77
185.0605 C12H9O2+ 1 185.0597 4.24
189.0547 C11H9O3+ 1 189.0546 0.31
197.0599 C13H9O2+ 1 197.0597 1.09
203.0693 C12H11O3+ 1 203.0703 -4.93
213.0546 C13H9O3+ 1 213.0546 0.04
214.0581 C8H10N2O5+ 1 214.0584 -1.46
231.0656 C13H11O4+ 1 231.0652 1.75
241.0499 C14H9O4+ 1 241.0495 1.43
258.0525 C14H10O5+ 1 258.0523 1.03
259.06 C14H11O5+ 1 259.0601 -0.54
263.0557 C13H11O6+ 1 263.055 2.45
269.0451 C15H9O5+ 1 269.0444 2.38
287.0553 C15H11O6+ 1 287.055 0.89
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
105.0332 80954.5 2
107.0491 56158.9 1
109.0286 55303.8 1
111.0077 299742.8 9
121.0284 1141329.5 35
127.0414 40362.4 1
133.028 173947.9 5
135.0439 45122.7 1
137.0233 228638.2 7
145.0654 45614.5 1
147.0439 187835.9 5
148.0474 33693.9 1
153.0182 1580716.2 48
154.0216 99076.2 3
157.0645 92496.8 2
164.0556 36602.6 1
165.0183 986295.6 30
166.0213 39267.2 1
171.0446 73570.7 2
181.9727 67559.8 2
183.0289 429411 13
185.0605 145442.3 4
189.0547 74210.6 2
197.0599 79592 2
203.0693 58451.8 1
213.0546 562732.2 17
214.0581 83301.4 2
231.0656 490489.8 15
241.0499 482477.1 14
258.0525 579265.8 17
259.06 368693.3 11
263.0557 43495.5 1
269.0451 139075 4
287.0553 32450586 999
//
