ACCESSION: MSBNK-IPB_Halle-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$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
//