ACCESSION: MSBNK-IPB_Halle-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=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: INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N
CH$LINK: PUBCHEM CID:6072
CH$LINK: COMPTOX DTXSID3075339

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
//