MassBank Record: MSBNK-RIKEN-PR040046
ACCESSION: MSBNK-RIKEN-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
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_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 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
//