ACCESSION: MSBNK-RIKEN-PR040005
RECORD_TITLE: Cyanidin; LC-ESI-QTOF; MS2; CE:30 eV; [M]+
DATE: 2016.01.19 (Created 2007.10.17, modified 2011.05.06)
AUTHORS: Matsuda F, 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
CH$LINK: INCHIKEY VEVZSMAEJFVWIL-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID10157933

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//