MassBank Record: PB005724



 Naringin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005724
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0090000000-39213af3b7ba9a5215a8 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 129.053 20.020 1 147.044 40.040 3 153.016 560.561 55 154.020 20.020 1 171.026 60.060 5 179.031 30.030 2 195.026 80.080 7 219.026 40.040 3 231.061 20.020 1 245.041 20.020 1 261.034 20.020 1 263.051 100.100 9 264.053 10.010 0 273.072 10000.000 999 274.075 1121.121 111 275.077 40.040 3 279.046 10.010 0 281.061 50.050 4 285.071 90.090 8 286.076 10.010 0 297.067 90.090 8 298.071 10.010 0 299.071 10.010 0 315.082 220.220 21 316.085 30.030 2 339.081 200.200 19 340.084 30.030 2 351.082 30.030 2 363.080 10.010 0 365.096 40.040 3 369.093 20.020 1 381.091 40.040 3 383.107 100.100 9 384.108 10.010 0 399.103 50.050 4 400.104 10.010 0 401.116 40.040 3 417.111 60.060 5 418.115 10.010 0 419.127 40.040 3 435.123 60.060 5 436.130 10.010 0 //