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MassBank Record: PR040046

Pelargonin; LC-ESI-QTOF; MS2; CE:30 V; [M-H+OH]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR040046
RECORD_TITLE: Pelargonin; LC-ESI-QTOF; MS2; CE:30 V; [M-H+OH]-
DATE: 2016.01.19 (Created 2007.11.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: pelargonidin-3,5-di-O-glucoside
CH$NAME: Pelargonin
CH$NAME: (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxym
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C27H31O15+
CH$EXACT_MASS: 595.16630
CH$SMILES: O(C5CO)C(C(C(C5O)O)O)Oc(c4)c(c1)c(cc4O)[o+1]c(c(c3)ccc(O)c3)c(OC(O2)C(C(C(C2CO)O)O)O)1
CH$IUPAC: InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
CH$LINK: CAS 17334-58-6
CH$LINK: KEGG C08725
CH$LINK: KNAPSACK C00002387
CH$LINK: PUBCHEM CID:441772 SID:
CH$LINK: INCHIKEY SLCKJKWFULXZBD-ZOTFFYTFSA-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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 611.2
MS$FOCUSED_ION: ION_TYPE [M-H+OH]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-00ku-0891000000-6f890950813acee6e2ce
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  93.0880 81 44
  120.0111 92 50
  121.0426 77 42
  137.0052 56 30
  149.0368 353 194
  149.9786 59 32
  162.8624 48 26
  164.0144 64 35
  165.0577 590 325
  165.9522 95 52
  167.0741 157 86
  167.9676 48 26
  176.9560 44 24
  189.0343 70 38
  191.0415 131 72
  191.9960 175 96
  193.0361 1810 999
  193.8484 254 140
  194.7722 105 57
  195.7278 47 25
  201.0735 166 91
  202.0577 37 20
  207.0651 46 25
  217.0471 66 36
  219.0334 42 23
  243.1017 94 51
  259.0803 59 32
  266.7198 41 22
  267.9894 76 41
  269.0642 1208 666
  269.9733 226 124
  270.9926 103 56
  271.9611 39 21
  284.8800 53 29
  286.1010 97 53
  287.0693 1806 996
  287.9695 320 176
  288.9263 118 65
  290.1624 57 31
  311.0742 226 124
  312.0058 39 21
  329.1100 75 41
  354.0515 80 44
  355.0806 384 211
  356.0510 80 44
  449.1219 370 204
  450.0271 75 41
//

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