MassBank Record: PB006161



 Aloin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006161
RECORD_TITLE: Aloin; LC-ESI-QTOF; MS2; CE:15 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 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0090000000-9d98f95e98ec1c3dfbcd PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 168.042 10.010 0 206.167 10.010 0 209.056 20.020 1 211.073 2862.863 285 212.077 280.280 27 215.960 10.010 0 226.066 10.010 0 227.067 180.180 17 233.038 10.010 0 238.885 10.010 0 238.910 10.010 0 239.068 10000.000 999 239.908 10.010 0 240.071 1251.251 124 241.088 70.070 6 255.062 170.170 16 256.068 50.050 4 256.094 10.010 0 257.078 2922.923 291 257.197 20.020 1 258.080 380.380 37 263.065 150.150 14 263.132 10.010 0 264.068 10.010 0 267.066 30.030 2 267.239 10.010 0 268.069 20.020 1 269.077 70.070 6 273.643 10.010 0 278.068 20.020 1 279.058 10.010 0 281.086 80.080 7 285.079 10.010 0 290.869 10.010 0 293.074 30.030 2 294.084 10.010 0 295.090 10.010 0 297.071 10.010 0 305.085 10.010 0 307.059 10.010 0 311.194 10.010 0 317.078 30.030 2 319.094 20.020 1 321.060 10.010 0 329.155 10.010 0 329.527 10.010 0 335.090 40.040 3 337.904 10.010 0 347.094 30.030 2 363.096 10.010 0 365.095 70.070 6 365.878 10.010 0 383.113 100.100 9 384.112 10.010 0 419.116 30.030 2 420.163 10.010 0 420.220 10.010 0 421.224 40.040 3 491.101 10.010 0 //