MassBank Record: PB006241



 Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C=CC4=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$LINK: PUBCHEM CID:6436550
AC$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 //