ACCESSION: MSBNK-RIKEN-PR020072
RECORD_TITLE: Pelargonidin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2006.12.27, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Pelargonidin chloride
CH$NAME: 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride
CH$NAME: Pelargonidol chloride
CH$NAME: 2-(4-hydroxyphenyl)chromene-3,5,7-triol
CH$NAME: 3,4',5,7-Tetrahydroxyflavylium chloride
CH$NAME: Pelargonidin
CH$NAME: pelargonidin chloride
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₁O₅⁺
CH$EXACT_MASS: 271.06065
CH$SMILES: Oc(c3)ccc(c3)c([o+1]1)c(O)cc(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1
CH$LINK: CAS 134-04-3 7690-51-9
CH$LINK: CHEBI 28510
CH$LINK: KEGG C05904
CH$LINK: NIKKAJI J244.797E
CH$LINK: PUBCHEM SID:8192 CID:440832
CH$LINK: INCHIKEY XVFMGWDSJLBXDZ-UHFFFAOYSA-O

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.03 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 271
MS$FOCUSED_ION: ION_TYPE [M]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-00di-0090000000-447a6f142fa8f6166703
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  271.0538 5232 999
  272.0663 915.2 175
  273.0281 173.9 33
  274.0409 62.05 12
//