ACCESSION: MSBNK-RIKEN_NPDepo-CB000272
RECORD_TITLE: Phlorizin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C21H24O10
COMMENT: Bottle Name:Phloridzin
COMMENT: PRIME Parent Name:Phloretin-2'-O-glucoside
COMMENT: PRIME in-house No.:S0307, Glycosides

CH$NAME: Phlr-2p-Glc
CH$NAME: Phloridzin
CH$NAME: Phlorhizin
CH$NAME: Phlorizin
CH$NAME: Phlorizoside
CH$NAME: Phlorrhizin
CH$NAME: Phlorrhizen
CH$NAME: 2'-(beta-D-Glucopyranosyloxy)-4',6'-dihydroxy-3-(4-hydroxyphenyl)propiophenone
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₂₁H₂₄O₁₀
CH$EXACT_MASS: 436.4194
CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](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: CAS 60-81-1
CH$LINK: CHEMSPIDER 16498836
CH$LINK: INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00b9-0490100000-714fcd560612e67ae93f
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  100.6000 47238.6719 25
  100.9000 42385.3906 22
  101.0000 110037.2891 60
  101.1000 106684.1484 58
  101.2000 115243.5859 63
  101.3000 149451.9063 82
  101.4000 92124.2500 50
  106.4000 117449.5703 64
  106.5000 271342.8750 150
  106.6000 405940.7813 225
  106.7000 465297.9688 259
  106.8000 474416.2813 264
  106.9000 473828.0000 263
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  107.1000 466680.4688 259
  107.2000 452473.4375 251
  107.3000 533802.8750 297
  107.4000 285461.5938 158
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  107.7000 48885.8477 26
  107.8000 43826.6641 23
  108.0000 40797.0469 21
  119.1000 59357.2031 32
  119.2000 87976.8672 48
  119.4000 44709.0703 23
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  438.3000 42032.4102 22
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  1309.2000 39944.0391 21
//