MassBank Record: PR040005



 Cyanidin; LC-ESI-QTOF; MS2; CE:30 eV; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040005
RECORD_TITLE: Cyanidin; LC-ESI-QTOF; MS2; CE:30 eV; [M]+
DATE: 2016.01.19 (2007.10.17, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,3',4',5,7-pentahydroxy flavylium CH$NAME: Cyanidin CH$NAME: Cynd CH$NAME: 2-(3,4-dihydroxyphenyl)chromene-3,5,7-triol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: [C15H11O6]+ CH$EXACT_MASS: 287.05556 CH$SMILES: Oc(c3)c(O)cc(c3)c([o+1]1)c(O)cc(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 CH$LINK: CAS 528-58-5 13306-05-3 87725-42-6 CH$LINK: KAPPAVIEW KPC00410 CH$LINK: KEGG C05905 CH$LINK: KNAPSACK C00006614 CH$LINK: PUBCHEM CID:128861 SID:8193 CH$LINK: INCHIKEY VEVZSMAEJFVWIL-UHFFFAOYSA-O
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 287.1 MS$FOCUSED_ION: ION_TYPE [M]+ MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-000i-0950000000-df624e2221e4b43a57e5 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 68.9872 964 100 81.0261 884 91 91.0486 313 32 93.0281 326 33 105.0657 322 33 109.0247 3359 349 109.0786 378 39 111.0044 339 35 115.0515 1962 204 117.0671 320 33 121.0260 3413 354 121.0823 366 38 123.0417 893 92 127.0522 685 71 128.0603 1416 147 129.0682 1430 148 131.0483 333 34 133.0634 300 31 137.0221 9201 956 137.0819 901 93 138.0262 294 30 139.0533 1734 180 141.0691 600 62 143.0483 1347 140 145.0647 483 50 147.0435 1014 105 149.0230 1422 147 150.0300 455 47 157.0647 3062 318 160.0517 371 38 161.0599 882 91 163.0389 482 50 165.0183 835 86 167.0495 1133 117 168.0570 476 49 171.0444 1514 157 175.0392 717 74 175.0761 403 41 177.0184 635 66 184.0521 533 55 185.0603 2879 299 187.0394 331 34 188.0473 409 42 189.0546 771 80 195.0443 433 45 199.0395 624 64 201.0553 292 30 203.0715 298 30 212.0476 323 33 213.0553 8114 843 213.1290 591 61 214.0603 555 57 216.0422 1240 128 231.0654 1271 132 240.0430 299 31 241.0500 3251 338 242.0568 1014 105 258.0521 400 41 269.0449 860 89 287.0556 9605 999 287.1406 621 64 288.0597 553 57 //