ACCESSION: MSBNK-IPB_Halle-PB005726
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:30 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: 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: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N
CH$LINK: PUBCHEM CID:442428
CH$LINK: COMPTOX DTXSID6022478

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0390000000-4c18bc62d63c489b84cc
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  119.047 10.010 0
  121.063 10.010 0
  129.053 10.010 0
  147.042 460.460 45
  148.046 30.030 2
  151.038 10.010 0
  153.016 2892.893 288
  154.020 170.170 16
  165.016 30.030 2
  171.026 330.330 32
  172.031 20.020 1
  177.016 10.010 0
  179.031 90.090 8
  189.050 10.010 0
  191.031 10.010 0
  195.026 280.280 27
  196.027 10.010 0
  203.030 10.010 0
  219.025 240.240 23
  220.028 20.020 1
  231.054 90.090 8
  233.043 10.010 0
  237.036 10.010 0
  243.025 20.020 1
  245.041 120.120 11
  246.046 10.010 0
  249.036 30.030 2
  255.062 30.030 2
  261.035 110.110 10
  262.040 10.010 0
  263.050 190.190 18
  264.055 20.020 1
  271.053 10.010 0
  272.059 10.010 0
  273.071 10000.000 999
  274.075 1291.291 128
  275.078 40.040 3
  279.046 40.040 3
  281.061 20.020 1
  285.071 140.140 13
  286.075 20.020 1
  297.069 120.120 11
  298.073 10.010 0
  315.081 70.070 6
  316.084 10.010 0
  323.084 10.010 0
  339.082 130.130 12
  340.085 20.020 1
  351.079 50.050 4
  352.085 10.010 0
  363.079 10.010 0
  365.097 30.030 2
  369.091 10.010 0
  381.092 20.020 1
  383.108 10.010 0
  399.104 10.010 0
//