MassBank Record: PB005725



 Naringin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005725
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:25 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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0190000000-b7a2fe23c6221cfc6706 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 121.064 10.010 0 129.052 10.010 0 147.042 170.170 16 148.046 10.010 0 153.016 1431.431 142 154.020 70.070 6 171.027 180.180 17 172.030 10.010 0 179.032 50.050 4 195.026 170.170 16 196.029 10.010 0 219.025 130.130 12 220.030 10.010 0 231.060 40.040 3 245.041 50.050 4 249.038 10.010 0 255.068 10.010 0 261.035 70.070 6 263.052 160.160 15 264.053 20.020 1 271.054 10.010 0 273.072 10000.000 999 274.075 1241.241 123 275.077 40.040 3 279.046 30.030 2 281.062 40.040 3 285.071 130.130 12 286.075 10.010 0 297.068 110.110 10 298.073 10.010 0 315.082 140.140 13 316.087 20.020 1 339.081 180.180 17 340.087 20.020 1 351.081 50.050 4 363.079 20.020 1 365.096 50.050 4 369.091 10.010 0 381.091 30.030 2 383.109 40.040 3 384.112 10.010 0 399.104 30.030 2 401.114 10.010 0 417.115 20.020 1 435.123 10.010 0 //