ACCESSION: MSBNK-IPB_Halle-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=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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$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
//