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ACCESSION
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Poncirin; MS2; Q-Tof; [M-H]-
2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PT208650 | |
| RECORD_TITLE | Poncirin; MS2; Q-Tof; [M-H]- | |
| DATE | 2008.7.28 | |
| AUTHORS | Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. | |
| COPYRIGHT | Copyright(C) 2009 Plant Science Center, RIKEN | |
| COMMENTS | Build 1 2009/06/24 | |
| COMMENTS | Acquisition and generation of the data is financially supported in part by CREST/JST. | |
| STRUCTURE_FILE_NAME | N/A | |
| CH$ NAME | Poncirin | |
| CH$ NAME | Issk-7-Glc-2pp-Man | |
| CH$ NAME | isosakuranetin-7-O-neohesperidoside | |
| CH$ NAME | (S)-5,7-Dihydroxy-4'-methoxyflavanone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside)) | |
| CH$ NAME | (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chroman-4-one | |
| CH$ COMPOUND_CLASS | CLASS1 | Flavonoid |
| CH$ COMPOUND_CLASS | CLASS2 | Flavanone |
| CH$ COMPOUND_CLASS | CLASS3 | Isosakuranetin glycoside |
| CH$ FORMULA | C28H34O14 | |
| CH$ EXACT_MASS | 594.56 | |
| CH$ LINK | CAS | 14941-08-3 |
| CH$ SMILES | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O | |
| CH$ IUPAC | InChI=1/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 | |
| AC$ INSTRUMENT | Q-Tof Premier, Waters | |
| AC$ INSTRUMENT_TYPE | N/A | |
| AC$ ANALYTICAL_CONDITION | MS_TYPE | LC-Q-TOF/MS |
| AC$ ANALYTICAL_CONDITION | IONIZATION | ESI |
| AC$ ANALYTICAL_CONDITION | SOURCE_TEMPERATURE | 120 C |
| AC$ ANALYTICAL_CONDITION | PRECURSOR_SELECTION | Q |
| AC$ ANALYTICAL_CONDITION | FRAGMENTATION_EQUIPMENT | Q |
| AC$ ANALYTICAL_CONDITION | FRAGMENTATION_METHOD | LOW-ENERGY CID |
| AC$ ANALYTICAL_CONDITION | COLLISION_ENERGY | Ramp 5-45 V |
| AC$ ANALYTICAL_CONDITION | SPECTRUM_TYPE | TOF |
| AC$ ANALYTICAL_CONDITION | DATAFORMAT | Continuum |
| AC$ ANALYTICAL_CONDITION | SOLVENT | CH3CN/H2O |
| AC$ ANALYTICAL_CONDITION | MODE | NEGATIVE |
| AC$ ANALYTICAL_CONDITION | CAPILLARY_VOLTAGE | 3.0 kV |
| AC$ ANALYTICAL_CONDITION | SAMPLING_CONE | 35.0 V |
| MS$ FOCUSED_ION | ION_TYPE | [M-H]- |
| MS$ FOCUSED_ION | PRECURSOR_M/Z | 593.18705 |
| PK$ NUM_PEAK | 5 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
151.0048
341.4
103
164.0128
429.9
130
270.056
307.4
93
285.0782
3290
999
593.1871
2874
872
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