MassBank Record: PB006162



 Aloin; 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: PB006162
RECORD_TITLE: Aloin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.11, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1881
COMMENT: CONFIDENCE: confident structure

CH$NAME: Aloin CH$NAME: 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one CH$COMPOUND_CLASS: Natural Product; Anthron CH$FORMULA: C21H22O9 CH$EXACT_MASS: 418.12638 CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O CH$IUPAC: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 CH$LINK: INCHIKEY AFHJQYHRLPMKHU-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:313325
AC$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$SPLASH: splash10-01p9-0090000000-683d7650547bc0b64290 PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 127.039 30.030 2 147.606 10.010 0 155.974 10.010 0 164.822 10.010 0 169.059 10.010 0 171.554 10.010 0 183.086 10.010 0 193.072 20.020 1 196.914 10.010 0 197.250 10.010 0 201.597 10.010 0 209.050 20.020 1 211.074 5765.766 575 211.156 40.040 3 211.347 10.010 0 211.422 10.010 0 211.693 10.010 0 212.077 740.741 73 212.147 10.010 0 212.177 10.010 0 213.078 10.010 0 221.056 30.030 2 222.059 10.010 0 226.064 130.130 12 227.067 480.480 47 228.068 30.030 2 235.074 10.010 0 238.062 20.020 1 238.875 20.020 1 238.907 20.020 1 238.959 10.010 0 239.002 20.020 1 239.068 10000.000 999 239.177 20.020 1 239.206 10.010 0 240.070 1281.281 127 241.077 130.130 12 241.940 10.010 0 251.065 10.010 0 255.064 200.200 19 256.067 70.070 6 257.078 2812.813 280 257.162 10.010 0 257.204 10.010 0 258.083 290.290 28 263.067 120.120 11 265.082 20.020 1 267.065 50.050 4 269.074 30.030 2 270.081 20.020 1 275.060 10.010 0 277.083 30.030 2 279.067 30.030 2 280.098 10.010 0 281.073 80.080 7 282.416 20.020 1 285.076 40.040 3 285.932 10.010 0 289.174 10.010 0 291.126 20.020 1 293.089 80.080 7 294.077 20.020 1 295.102 10.010 0 301.089 10.010 0 304.901 10.010 0 305.070 20.020 1 306.088 40.040 3 308.058 20.020 1 311.108 10.010 0 312.050 10.010 0 317.074 40.040 3 317.399 10.010 0 319.088 30.030 2 319.394 10.010 0 320.062 10.010 0 321.078 20.020 1 323.032 10.010 0 323.082 10.010 0 335.089 10.010 0 339.101 20.020 1 347.096 10.010 0 353.858 10.010 0 355.043 10.010 0 356.061 10.010 0 358.648 10.010 0 358.796 10.010 0 359.340 10.010 0 360.219 10.010 0 365.092 20.020 1 365.172 10.010 0 383.363 10.010 0 391.011 10.010 0 398.514 10.010 0 479.145 10.010 0 484.047 10.010 0 493.965 10.010 0 531.972 10.010 0 533.091 10.010 0 557.009 10.010 0 661.899 10.010 0 //