ACCESSION: MSBNK-IPB_Halle-PB005722
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0090100000-a202c2b71f0ea2d7dd6b
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  129.053 30.030 2
  147.062 10.010 0
  153.016 30.030 2
  255.083 20.020 1
  263.049 10.010 0
  272.870 10.010 0
  273.071 10000.000 999
  274.074 1031.031 102
  275.077 30.030 2
  281.060 50.050 4
  285.072 10.010 0
  297.066 30.030 2
  309.112 50.050 4
  315.080 310.310 30
  316.084 40.040 3
  339.079 90.090 8
  340.085 10.010 0
  369.091 10.010 0
  381.089 20.020 1
  383.105 140.140 13
  384.110 20.020 1
  399.102 30.030 2
  401.116 230.230 22
  402.119 30.030 2
  417.111 240.240 23
  418.115 40.040 3
  419.127 600.601 59
  420.130 100.100 9
  425.110 10.010 0
  435.121 770.771 76
  436.125 120.120 11
  443.125 20.020 1
  459.121 20.020 1
  461.136 20.020 1
  527.147 10.010 0
  545.155 20.020 1
  563.166 10.010 0
  581.177 70.070 6
  582.181 10.010 0
//