MassBank Record: PB006208



 Phlorizin; 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: PB006208
RECORD_TITLE: Phlorizin; 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: 2021
COMMENT: CONFIDENCE: confident structure

CH$NAME: Phlorizin CH$NAME: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one CH$COMPOUND_CLASS: Natural Product; Glycosides CH$FORMULA: C21H24O10 CH$EXACT_MASS: 436.13695 CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O CH$IUPAC: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 CH$LINK: INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N CH$LINK: PUBCHEM CID:6072
AC$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$SPLASH: splash10-004i-0192000000-569b92df53d5414d6b9c PK$NUM_PEAK: 84 PK$PEAK: m/z int. rel.int. 107.047 110.110 10 127.039 90.090 8 131.044 10.010 0 139.036 10.010 0 145.048 20.020 1 149.059 220.220 21 150.060 10.010 0 151.038 60.060 5 169.048 1311.311 130 170.051 80.080 7 173.059 110.110 10 174.062 10.010 0 181.045 20.020 1 187.081 10.010 0 191.066 80.080 7 192.068 10.010 0 193.050 40.040 3 205.043 10.010 0 207.060 20.020 1 211.058 150.150 14 212.062 20.020 1 213.046 10.010 0 215.066 210.210 20 216.070 20.020 1 217.046 20.020 1 233.078 70.070 6 234.080 10.010 0 235.056 320.320 31 236.062 40.040 3 239.067 30.030 2 245.038 20.020 1 247.057 20.020 1 257.082 150.150 14 258.082 20.020 1 259.058 80.080 7 265.066 10.010 0 269.091 10.010 0 274.857 10.010 0 275.088 10000.000 999 275.366 10.010 0 275.516 10.010 0 276.090 1271.271 126 277.070 160.160 15 278.066 20.020 1 281.075 40.040 3 287.087 480.480 47 288.094 60.060 5 293.095 10.010 0 295.077 70.070 6 296.082 20.020 1 299.087 520.520 51 300.091 80.080 7 301.091 10.010 0 311.088 40.040 3 313.102 10.010 0 315.081 10.010 0 317.097 1241.241 123 318.100 210.210 20 319.113 10.010 0 323.086 30.030 2 324.087 10.010 0 335.088 10.010 0 339.082 10.010 0 341.097 980.981 97 342.099 180.180 17 347.097 10.010 0 353.098 730.731 72 354.099 130.130 12 355.118 30.030 2 365.097 240.240 23 366.099 50.050 4 371.109 70.070 6 372.133 10.010 0 383.107 350.350 34 384.112 70.070 6 390.220 10.010 0 401.117 150.150 14 402.128 20.020 1 409.227 10.010 0 419.132 90.090 8 420.131 10.010 0 436.233 210.210 20 437.160 10.010 0 437.237 60.060 5 //