MassBank Record: PB006207



 Phlorizin; 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: PB006207
RECORD_TITLE: Phlorizin; 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: 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 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0092000000-90a57e1f22eef000cfc2 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 127.035 30.030 2 149.057 40.040 3 151.036 10.010 0 169.047 160.160 15 173.054 10.010 0 191.067 20.020 1 211.059 30.030 2 215.067 40.040 3 233.079 10.010 0 235.056 40.040 3 239.070 10.010 0 257.076 50.050 4 259.058 10.010 0 274.896 10.010 0 275.087 10000.000 999 275.184 10.010 0 275.411 10.010 0 275.509 10.010 0 276.091 1361.361 135 276.200 10.010 0 277.084 70.070 6 281.075 10.010 0 287.088 120.120 11 288.089 20.020 1 299.086 340.340 33 300.089 50.050 4 311.084 10.010 0 315.080 10.010 0 317.096 1231.231 122 318.101 200.200 19 341.096 680.681 67 342.101 120.120 11 353.095 200.200 19 354.101 40.040 3 365.096 80.080 7 366.098 20.020 1 371.107 80.080 7 372.112 10.010 0 383.107 330.330 32 384.108 60.060 5 401.117 200.200 19 402.121 20.020 1 419.129 360.360 35 420.133 50.050 4 436.236 110.110 10 437.136 290.290 28 437.243 20.020 1 438.140 50.050 4 //