MassBank Record: PB005723



 Naringin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005723
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2201
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)-2,3-dihydrochromen-4-one CH$COMPOUND_CLASS: Natural Product CH$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$LINK: PUBCHEM CID:442428
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0090000000-51b9f4ee8566ed0120d5 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 129.053 30.030 2 147.056 10.010 0 153.017 160.160 15 171.027 20.020 1 179.032 10.010 0 195.026 30.030 2 219.025 10.010 0 231.067 10.010 0 245.040 10.010 0 255.081 10.010 0 261.035 10.010 0 263.050 30.030 2 272.853 10.010 0 273.071 10000.000 999 274.074 1111.111 110 275.076 40.040 3 281.061 60.060 5 285.072 40.040 3 297.066 70.070 6 299.071 10.010 0 315.081 290.290 28 316.084 40.040 3 339.079 160.160 15 340.083 20.020 1 351.080 10.010 0 365.094 20.020 1 369.090 20.020 1 381.090 40.040 3 383.105 190.190 18 384.110 20.020 1 399.101 60.060 5 400.105 10.010 0 401.116 120.120 11 402.120 20.020 1 407.097 10.010 0 417.112 160.160 15 418.114 30.030 2 419.126 160.160 15 420.130 20.020 1 435.122 300.300 29 436.125 50.050 4 //