MassBank Record: PB000804



 Naringin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H-(C12H20O9)]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000804
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H-(C12H20O9)]+
DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 401
COMMENT: CONFIDENCE: confident structure

CH$NAME: Naringin CH$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-hydroxyphenyl)chroman-4-one CH$COMPOUND_CLASS: Natural Product; Flavanone glycoside CH$FORMULA: C27H32O14 CH$EXACT_MASS: 580.17921 CH$SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(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: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N CH$LINK: KEGG C09789 CH$LINK: PUBCHEM CID:442428
AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-(C12H20O9)]+
PK$SPLASH: splash10-0udi-1900000000-ba0d271620d31c9e94d7 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 67.017 1029.898 101 68.996 402.046 39 69.032 105.429 9 81.034 80.134 7 91.054 395.751 38 95.049 124.980 11 97.029 218.057 20 107.048 183.438 17 111.007 206.530 19 119.048 1956.334 194 121.060 107.396 9 123.042 236.153 22 125.022 289.614 27 147.044 1377.262 136 153.018 10000.000 999 154.022 170.063 16 171.034 195.909 18 //