ACCESSION: MSBNK-BGC_Munich-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
CH$LINK: COMPTOX DTXSID4074988

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
//