ACCESSION: MSBNK-IPB_Halle-PB006209
RECORD_TITLE: Phlorizin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00or-0593000000-dd46ab71f853e528f809
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
  107.048 460.460 45
  108.044 10.010 0
  114.698 10.010 0
  121.065 130.130 12
  121.703 20.020 1
  123.038 20.020 1
  127.037 440.440 43
  131.046 270.270 26
  131.064 10.010 0
  132.050 30.030 2
  139.037 70.070 6
  145.053 150.150 14
  145.080 10.010 0
  149.058 1581.582 157
  150.059 120.120 11
  151.038 310.310 30
  152.047 30.030 2
  152.616 30.030 2
  153.012 10.010 0
  153.047 20.020 1
  155.028 10.010 0
  157.071 20.020 1
  159.079 40.040 3
  161.076 20.020 1
  162.055 20.020 1
  166.030 30.030 2
  168.734 20.020 1
  169.048 7097.097 708
  169.461 10.010 0
  170.051 360.360 35
  170.101 20.020 1
  173.057 580.581 57
  173.129 10.010 0
  174.055 10.010 0
  174.073 20.020 1
  175.036 10.010 0
  179.066 20.020 1
  181.047 350.350 34
  187.071 70.070 6
  191.065 380.380 37
  192.070 40.040 3
  193.048 740.741 73
  194.052 70.070 6
  197.055 50.050 4
  199.076 40.040 3
  199.959 10.010 0
  203.068 20.020 1
  205.044 110.110 10
  206.047 10.010 0
  207.060 90.090 8
  209.041 20.020 1
  210.141 10.010 0
  211.058 970.971 96
  211.167 10.010 0
  212.029 20.020 1
  212.059 80.080 7
  213.064 10.010 0
  215.067 980.981 97
  215.189 10.010 0
  216.069 70.070 6
  217.049 100.100 9
  218.095 10.010 0
  219.058 40.040 3
  219.595 20.020 1
  221.071 20.020 1
  223.048 60.060 5
  227.072 80.080 7
  229.039 60.060 5
  231.059 20.020 1
  232.737 20.020 1
  233.075 820.821 81
  233.172 20.020 1
  234.082 150.150 14
  235.057 1781.782 177
  236.063 300.300 29
  239.070 70.070 6
  241.053 70.070 6
  242.048 10.010 0
  245.037 90.090 8
  245.122 10.010 0
  247.057 740.741 73
  247.114 20.020 1
  248.062 150.150 14
  249.071 10.010 0
  249.490 30.030 2
  251.087 20.020 1
  256.072 30.030 2
  257.076 450.450 44
  257.164 10.010 0
  258.084 70.070 6
  258.127 10.010 0
  259.056 680.681 67
  259.158 20.020 1
  260.065 70.070 6
  263.044 20.020 1
  265.068 60.060 5
  269.085 80.080 7
  269.151 20.020 1
  271.099 30.030 2
  275.087 10000.000 999
  275.195 110.110 10
  275.241 20.020 1
  275.276 20.020 1
  275.756 20.020 1
  276.090 1511.512 150
  277.069 580.581 57
  277.130 10.010 0
  278.069 50.050 4
  278.917 10.010 0
  279.054 20.020 1
  281.011 10.010 0
  281.079 220.220 21
  281.111 20.020 1
  281.144 10.010 0
  282.033 10.010 0
  282.082 40.040 3
  285.064 10.010 0
  285.133 10.010 0
  286.992 20.020 1
  287.087 1531.532 152
  287.215 20.020 1
  288.094 180.180 17
  288.206 10.010 0
  294.099 10.010 0
  295.080 200.200 19
  295.137 10.010 0
  296.098 10.010 0
  299.087 880.881 87
  300.090 80.080 7
  301.080 40.040 3
  304.085 20.020 1
  307.212 30.030 2
  309.060 10.010 0
  310.108 10.010 0
  311.093 160.160 15
  312.094 30.030 2
  313.090 60.060 5
  315.080 10.010 0
  315.554 10.010 0
  317.098 1401.401 139
  317.869 10.010 0
  318.101 160.160 15
  319.086 40.040 3
  322.172 20.020 1
  323.088 130.130 12
  324.099 40.040 3
  325.127 20.020 1
  327.114 20.020 1
  333.100 20.020 1
  335.087 260.260 25
  336.097 40.040 3
  336.176 10.010 0
  337.080 40.040 3
  338.114 10.010 0
  341.097 1091.091 108
  342.101 100.100 9
  347.084 50.050 4
  353.097 2342.342 233
  354.106 360.360 35
  354.242 30.030 2
  355.113 40.040 3
  358.089 10.010 0
  364.977 10.010 0
  365.098 860.861 85
  365.149 10.010 0
  365.189 10.010 0
  365.312 10.010 0
  366.095 110.110 10
  366.144 20.020 1
  371.107 40.040 3
  371.186 20.020 1
  383.110 310.310 30
  383.215 10.010 0
  384.120 40.040 3
  385.127 10.010 0
  390.233 420.420 41
  390.317 30.030 2
  391.225 20.020 1
  392.217 30.030 2
  398.732 10.010 0
  401.119 20.020 1
  401.185 20.020 1
  408.242 200.200 19
  409.226 210.210 20
  409.278 20.020 1
  411.220 20.020 1
  436.236 640.641 63
  436.292 20.020 1
  436.390 10.010 0
  437.240 230.230 22
  437.356 30.030 2
  438.236 10.010 0
  475.907 10.010 0
  477.094 10.010 0
  643.817 10.010 0
  810.368 20.020 1
//