MassBank Record: RP012403



 Quercetin; 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: 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
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 //