ACCESSION: MSBNK-IPB_Halle-PB006242
RECORD_TITLE: Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2061
COMMENT: CONFIDENCE confident structure

CH$NAME: Hesperidin methyl chalcone
CH$NAME: (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₉H₃₆O₁₅
CH$EXACT_MASS: 624.20542
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
CH$LINK: INCHIKEY FDHNLHLOJLLXDH-JIYHLSBYSA-N
CH$LINK: PUBCHEM CID:6436550
CH$LINK: COMPTOX DTXSID90885262

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009200000-58b6a1c4b38895e789aa
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  129.054 50.050 4
  147.067 10.010 0
  153.018 30.030 2
  179.033 20.020 1
  191.069 20.020 1
  195.027 50.050 4
  219.027 20.020 1
  245.040 20.020 1
  255.086 10.010 0
  263.053 190.190 18
  264.055 10.010 0
  281.063 380.380 37
  282.068 30.030 2
  297.059 10.010 0
  299.076 50.050 4
  301.105 70.070 6
  302.108 30.030 2
  309.116 10.010 0
  315.084 50.050 4
  315.118 10.010 0
  316.088 20.020 1
  316.878 10.010 0
  317.100 10000.000 999
  317.513 10.010 0
  317.772 10.010 0
  318.103 1351.351 134
  319.105 50.050 4
  329.099 40.040 3
  341.099 60.060 5
  359.109 600.601 59
  360.113 100.100 9
  383.109 200.200 19
  384.112 40.040 3
  409.124 50.050 4
  410.132 10.010 0
  425.111 20.020 1
  427.136 530.530 52
  428.140 90.090 8
  443.132 20.020 1
  445.145 550.551 54
  446.149 90.090 8
  461.139 90.090 8
  462.148 10.010 0
  463.156 590.591 58
  464.159 120.120 11
  477.133 30.030 2
  478.140 40.040 3
  479.150 590.591 58
  480.154 100.100 9
//