ACCESSION: MSBNK-Univ_Toyama-TY000029
RECORD_TITLE: Naringin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.09.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Naringin
CH$NAME: 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-
CH$NAME: (2S)-Naringin
CH$NAME: 7-[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy]-2,3-dihydro-4',5,7-trihydroxyflavone
CH$NAME: Naringenin 7-neohesperidoside
CH$NAME: Naringenin 7-rhamnoglucoside
CH$NAME: Naringenin 7beta-neohesperidoside
CH$NAME: Naringoside
CH$NAME: Naringenin 7-O-neohesperidoside
CH$NAME: 4'5-diOH-Flavone-7-rhgluc
CH$NAME: NINDS_000247
CH$NAME: AIDS005921
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₇H₃₂O₁₄
CH$EXACT_MASS: 580.17921
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
CH$LINK: CAS 10236-47-2
CH$LINK: NIKKAJI J10.482E
CH$LINK: PUBCHEM CID:442428
CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N
CH$LINK: COMPTOX DTXSID6022478

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 150-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 707.499 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-004i-0000091000-2671e4ecb91933035e78
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  579.1721 54018285 999
  580.1754 19838576 367
  581.1765 5132351 95
  642.1678 2790531 52
  693.1635 8072776 149
//