ACCESSION: MSBNK-IPB_Halle-PB006241
RECORD_TITLE: Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009500000-9bb3b149e8c64d780171
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  129.054 30.060 2
  147.064 20.040 1
  153.020 10.020 0
  195.026 10.020 0
  245.041 10.020 0
  255.084 20.040 1
  263.053 40.080 3
  273.093 20.040 1
  281.062 330.661 32
  282.065 30.060 2
  297.059 10.020 0
  299.072 30.060 2
  301.103 40.080 3
  302.107 10.020 0
  309.114 70.140 6
  315.077 20.040 1
  316.747 10.020 0
  316.881 10.020 0
  317.097 10000.000 999
  317.705 10.020 0
  318.101 1352.705 134
  319.103 60.120 5
  329.098 20.040 1
  341.096 40.080 3
  359.108 711.423 70
  360.111 110.220 10
  383.106 140.281 13
  384.112 10.020 0
  409.122 10.020 0
  425.110 20.040 1
  427.132 430.862 42
  428.135 70.140 6
  443.128 20.040 1
  445.143 1012.024 100
  446.146 170.341 16
  447.148 10.020 0
  461.137 210.421 20
  462.139 30.060 2
  463.153 2825.651 281
  463.406 10.020 0
  464.157 511.022 50
  465.164 30.060 2
  477.133 30.060 2
  478.136 20.040 1
  479.148 1543.086 153
  480.151 290.581 28
  481.152 10.020 0
  503.151 30.060 2
  505.161 20.040 1
  521.155 10.020 0
  571.170 20.040 1
  589.181 20.040 1
  607.190 20.040 1
  623.194 20.040 1
  624.200 30.060 2
  625.203 290.581 28
  626.208 70.140 6
//