MassBank Record: MSBNK-RIKEN_ReSpect-PT108490
ACCESSION: MSBNK-RIKEN_ReSpect-PT108490
RECORD_TITLE: Cirantin, Hesperidoside, Hesp-7-Glc-6pp-Rha, Hesperetin 7-rhamnoglucoside, hesperetin-7-O-rutinoside, Hesperetin-1-rhamnosido-D-Glucose, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychroman-4-one, Hesperidin, Bioflavonoid, Citrin, Vitamin P; 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$NAME: Cirantin
CH$NAME: Hesperidoside
CH$NAME: Hesp-7-Glc-6pp-Rha
CH$NAME: Hesperetin 7-rhamnoglucoside
CH$NAME: hesperetin-7-O-rutinoside
CH$NAME: Hesperetin-1-rhamnosido-D-Glucose
CH$NAME: (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychroman-4-one
CH$NAME: Hesperidin
CH$NAME: Bioflavonoid
CH$NAME: Citrin
CH$NAME: Vitamin P
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Hesperetin glycoside
CH$FORMULA: C28H34O15
CH$EXACT_MASS: 610.565
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3
CH$LINK: CAS
520-26-3
CH$LINK: INCHIKEY
QUQPHWDTPGMPEX-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 611.19756
PK$SPLASH: splash10-0udi-3719300000-f2635b73560ddfd8533f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
71.0507 274.1 172
85.0299 404.4 253
129.0564 179.0 112
153.0198 557.5 349
177.056 414.5 259
179.0358 104.2 65
195.0307 166.0 104
219.0307 74.92 47
245.0454 68.14 43
263.0567 99.52 62
303.0877 1596.0 999
345.0984 103.5 65
369.0991 64.81 41
413.1249 111.0 69
431.1354 119.6 75
449.1454 273.4 171
465.1396 184.1 115
611.1976 99.48 62
//