MassBank Record: PB006243



 Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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 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 //