MassBank Record: RP004803



 Luteolin; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP004803
RECORD_TITLE: Luteolin; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 48

CH$NAME: Luteolin CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H10O6 CH$EXACT_MASS: 286.0477 CH$SMILES: c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H CH$LINK: CAS 491-70-3 CH$LINK: CHEBI 15864 CH$LINK: KEGG C01514 CH$LINK: LIPIDMAPS LMPK12110006 CH$LINK: PUBCHEM CID:5280445 CH$LINK: INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4444102
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.670 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 287.0545 MS$FOCUSED_ION: PRECURSOR_M/Z 287.055 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-000i-0490000000-7acba1469c58cfe5a7d7 PK$NUM_PEAK: 134 PK$PEAK: m/z int. rel.int. 69.033 374 7 77.0382 414 8 78.0463 94 1 79.0184 178 3 79.0534 832 16 81.0655 52 1 85.0276 66 1 88.0062 74 1 89.0382 2006 39 90.0421 198 3 91.018 116 2 92.0368 60 1 93.0334 58 1 94.0267 80 1 101.0269 100 1 103.0545 212 4 105.0293 54 1 105.0443 60 1 107.0489 640 12 109.0292 184 3 111.0076 324 6 111.0444 180 3 115.0533 160 3 117.0337 616 12 118.0364 108 2 120.0575 68 1 121.0031 68 1 121.9854 62 1 123.0445 58 1 125.0238 146 2 129.0323 74 1 129.0564 74 1 129.0663 196 3 130.062 62 1 133.0152 106 2 135.0431 1422 27 136.0483 84 1 137.0222 552 10 137.0322 164 3 139.0532 180 3 140.0229 52 1 140.0574 76 1 141.07 66 1 143.018 78 1 145.0653 108 2 148.0388 72 1 151.0337 62 1 152 58 1 153.0172 17124 334 154.0208 1188 23 154.0589 96 1 155.0096 70 1 155.0216 138 2 155.0507 90 1 157.0656 234 4 161.0224 2160 42 162.0272 198 3 164.0139 80 1 165.0155 92 1 165.9994 70 1 167.007 72 1 167.0479 152 2 169.0636 140 2 169.9855 80 1 170.0338 68 1 171.0276 1422 27 171.0427 726 14 172.0318 68 1 172.0527 54 1 174.0635 58 1 175.0363 70 1 177.014 58 1 179.0331 892 17 180.0401 98 1 183.029 54 1 183.0443 74 1 185.0246 92 1 185.0589 736 14 186.0637 116 2 187.9853 88 1 188.0009 54 1 189.0552 128 2 191.9922 56 1 192.028 80 1 192.0386 80 1 192.0666 62 1 195.0423 134 2 195.0534 84 1 196.049 74 1 199.0378 352 6 201.0524 194 3 203.0328 796 15 203.0691 136 2 204.037 72 1 205.0333 66 1 208.9823 78 1 209.0218 96 1 211.04 86 1 212.0474 72 1 213.0536 1270 24 216.03 58 1 216.0445 74 1 217.054 98 1 218.0585 228 4 219.0655 116 2 223.0407 318 6 224.0437 74 1 227.031 130 2 227.0561 60 1 228.0358 54 1 229.0464 342 6 230.0547 68 1 231.0634 360 7 233.9691 96 1 240.0438 90 1 241.0488 3948 77 244.0375 106 2 245.0441 354 6 246.0476 88 1 247.0696 64 1 250.0468 74 1 257.0445 178 3 258.0501 444 8 259.0561 352 6 263.0536 354 6 267.0607 82 1 269.0436 1882 36 270.0475 298 5 277.9855 66 1 279.0418 68 1 283.0456 74 1 286.0451 246 4 287.054 51148 999 289.0596 812 15 //