ACCESSION: MSBNK-BGC_Munich-RP012403
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 124

CH$NAME: Quercetin
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.0427
CH$SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=C(O)C(O)=C2)=C1
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: CAS 117-39-5
CH$LINK: CHEBI 16243
CH$LINK: KEGG C00389
CH$LINK: LIPIDMAPS LMPK12110004
CH$LINK: PUBCHEM CID:5280343
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444051
CH$LINK: COMPTOX DTXSID4021218

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$CHROMATOGRAPHY: RETENTION_TIME 3.696 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 303.05
MS$FOCUSED_ION: PRECURSOR_M/Z 303.0499
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$SPLASH: splash10-0ufr-1692000000-57945be78dab9b6f1118
PK$NUM_PEAK: 197
PK$PEAK: m/z int. rel.int.
  52.0304 42 2
  53.0597 100 6
  57.008 64 3
  65.038 1006 61
  68.9965 5522 340
  70.016 114 7
  71.0128 270 16
  77.9947 48 2
  86.0734 50 3
  86.0838 62 3
  87.0194 48 2
  89.0378 40 2
  91.0547 182 11
  91.9972 42 2
  93.033 652 40
  93.0694 48 2
  94.0366 148 9
  95.0485 1186 73
  96.0526 72 4
  97.0238 124 7
  99.0293 48 2
  101.9944 58 3
  104.062 128 7
  105.0341 144 8
  105.0451 44 2
  107.0091 74 4
  109.0121 52 3
  109.0282 742 45
  110.0359 130 8
  111.0075 742 45
  111.0392 82 5
  112.0118 94 5
  115.0534 154 9
  115.985 70 4
  116.0009 66 4
  117.0298 116 7
  117.0706 134 8
  120.0162 52 3
  121.029 386 23
  122.0311 150 9
  123.043 320 19
  124.0262 40 2
  124.0508 86 5
  125.0242 66 4
  125.997 36 2
  127.0116 84 5
  127.0383 102 6
  130.0147 36 2
  131.0459 150 9
  134.0683 50 3
  135.0431 282 17
  137.0227 1522 93
  138.0266 148 9
  139.0267 48 2
  143.0377 46 2
  143.0481 104 6
  144.0166 66 4
  144.0314 44 2
  145.0284 228 14
  145.0654 232 14
  146.0309 44 2
  146.0681 158 9
  147.0062 40 2
  149.0232 452 27
  150.0314 138 8
  151.0403 40 2
  151.9598 82 5
  151.9982 68 4
  152.0092 62 3
  153.0179 7890 486
  154.0212 788 48
  154.0399 72 4
  154.9989 76 4
  155.0225 96 5
  155.0488 1026 63
  156.0411 44 2
  156.0509 102 6
  157.0657 64 3
  159.0451 228 14
  160.0518 80 4
  161.0229 44 2
  161.0593 584 35
  162.0028 36 2
  162.0623 130 8
  163.0384 988 60
  163.9977 74 4
  164.0419 106 6
  165.0177 2868 176
  166.0267 380 23
  167.0336 68 4
  167.0484 56 3
  168.0057 56 3
  173.0234 158 9
  173.0594 2162 133
  176.0436 58 3
  177.0195 276 17
  177.0546 224 13
  177.9914 44 2
  178.0217 60 3
  179.0351 434 26
  179.0567 62 3
  179.9698 68 4
  179.9937 48 2
  181.0564 64 3
  182.0309 44 2
  183.0274 880 54
  183.0438 1158 71
  184.0493 528 32
  185.0571 152 9
  185.9835 58 3
  187.0163 66 4
  187.0383 1116 68
  188.0366 66 4
  188.049 58 3
  189.0413 70 4
  189.0574 48 2
  189.0791 44 2
  190.0584 40 2
  191.0336 428 26
  191.07 220 13
  192.0419 122 7
  193.0145 102 6
  194.0163 94 5
  195.0292 250 15
  195.0459 60 3
  199.0393 108 6
  200.0489 210 12
  201.0545 6148 378
  202.0586 718 44
  203.0208 40 2
  203.0336 156 9
  204.0423 46 2
  205.0123 98 6
  205.0502 378 23
  207.0296 170 10
  208.0328 68 4
  211.0389 724 44
  212.0425 78 4
  213.0543 186 11
  214.0601 96 5
  215.0332 160 9
  215.0544 110 6
  216.0328 58 3
  216.0449 68 4
  217.0492 252 15
  217.9924 72 4
  218.0529 126 7
  218.0621 98 6
  219.0264 126 7
  219.0648 464 28
  220.0371 46 2
  221.0053 42 2
  221.046 50 3
  221.9956 44 2
  222.0074 52 3
  223.0301 68 4
  225.0423 58 3
  227.0326 42 2
  228.0412 924 56
  229.0493 16216 999
  230.0529 2048 126
  231.0254 134 8
  231.0551 120 7
  232.0351 398 24
  233.0414 168 10
  234.0497 60 3
  234.9853 42 2
  237.0369 128 7
  239.0222 86 5
  239.0333 822 50
  240.0377 98 6
  243.03 72 4
  244.0024 36 2
  245.0428 442 27
  246.0471 258 15
  247.0236 90 5
  247.0598 1058 65
  249.0355 52 3
  250.0208 46 2
  256.0367 50 3
  257.0446 6692 412
  258.0485 948 58
  259.0493 96 5
  261.0382 74 4
  267.028 104 6
  268.0318 88 5
  269.0403 40 2
  273.0382 150 9
  274.0471 1494 92
  275.0562 218 13
  277.0573 36 2
  284.0295 78 4
  285.0388 1938 119
  286.0451 368 22
  301.0322 124 7
  303.0499 10900 671
  305.0522 144 8
//