ACCESSION: MSBNK-IPB_Halle-PB006243
RECORD_TITLE: Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009000000-2353cbe84425c8a49af9
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  129.053 50.050 4
  147.065 10.010 0
  153.017 110.110 10
  165.089 10.010 0
  171.029 10.010 0
  179.033 50.050 4
  191.068 80.080 7
  195.027 130.130 12
  196.032 10.010 0
  219.026 90.090 8
  245.041 80.080 7
  261.035 10.010 0
  263.052 530.530 52
  264.055 50.050 4
  279.047 10.010 0
  281.062 330.330 32
  282.068 30.030 2
  289.068 10.010 0
  297.058 10.010 0
  299.079 80.080 7
  300.084 10.010 0
  301.103 70.070 6
  302.108 30.030 2
  315.086 100.100 9
  316.084 40.040 3
  316.790 10.010 0
  316.906 10.010 0
  317.098 10000.000 999
  317.411 10.010 0
  317.628 10.010 0
  318.102 1361.361 135
  319.104 70.070 6
  329.099 80.080 7
  330.101 10.010 0
  341.097 80.080 7
  342.103 10.010 0
  359.108 390.390 38
  360.112 60.060 5
  371.105 10.010 0
  383.108 250.250 24
  384.111 40.040 3
  409.123 80.080 7
  410.130 10.010 0
  425.117 10.010 0
  427.134 360.360 35
  428.137 60.060 5
  443.129 10.010 0
  445.143 180.180 17
  446.147 40.040 3
  461.138 20.020 1
  463.154 120.120 11
  464.160 20.020 1
  477.134 20.020 1
  478.138 20.020 1
  479.149 110.110 10
  480.154 20.020 1
//