MassBank Record: PB006209



 Phlorizin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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=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 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 //