MassBank Record: MSBNK-RIKEN_ReSpect-PT108650
ACCESSION: MSBNK-RIKEN_ReSpect-PT108650
RECORD_TITLE: (S)-5,7-Dihydroxy-4'-methoxyflavanone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside)), Poncirin, Issk-7-Glc-2pp-Man, (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, isosakuranetin-7-O-neohesperidoside; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: (S)-5,7-Dihydroxy-4'-methoxyflavanone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside))
CH$NAME: Poncirin
CH$NAME: Issk-7-Glc-2pp-Man
CH$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$NAME: isosakuranetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Isosakuranetin glycoside
CH$FORMULA: C28H34O14
CH$EXACT_MASS: 594.566
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=1S/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
CH$LINK: CAS
14941-08-3
CH$LINK: INCHIKEY
NLAWPKPYBMEWIR-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 595.20265
PK$SPLASH: splash10-0f79-1890100000-be230fe37d938d958f67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
71.051 80.75 80
85.0292 157.8 157
129.0565 78.43 78
135.0823 35.43 35
153.0197 610.9 608
161.062 157.8 157
195.03 82.01 82
219.0305 35.83 36
263.0555 34.14 34
287.0923 1004.0 999
329.1025 49.58 49
397.1268 36.04 36
415.1381 33.33 33
431.1361 31.56 31
433.1499 73.17 73
449.1442 79.13 79
595.2026 33.73 34
//