MassBank Record: PB006242



 Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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 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 //