ACCESSION: MSBNK-IPB_Halle-PB000801
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 401
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)chroman-4-one
CH$COMPOUND_CLASS: Natural Product; Flavanone glycoside
CH$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$LINK: KEGG C09789
CH$LINK: PUBCHEM CID:442428
CH$LINK: COMPTOX DTXSID6022478

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fk9-2980000000-b3c4a010c4f3acb3b1ab
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.034 54.026 4
  71.050 1325.273 131
  75.044 110.736 10
  85.031 1971.831 196
  111.046 92.134 8
  121.064 274.515 26
  127.035 69.971 5
  129.054 716.715 70
  147.048 741.430 73
  153.018 8450.704 844
  171.033 419.080 40
  179.039 354.239 34
  195.034 509.434 49
  219.030 192.665 18
  231.067 97.874 8
  245.056 63.779 5
  263.056 155.461 14
  273.076 10000.000 999
  285.071 166.543 15
  297.073 91.230 8
  315.089 64.656 5
  339.089 124.900 11
//