MassBank Record: PB005501



 Aloin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005501
RECORD_TITLE: Aloin; LC-ESI-QTOF; MS2; CE:10 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 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0090000000-b2c1e88e2f0e1c173d2b PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 168.045 10.010 0 211.074 1111.111 110 212.078 120.120 11 213.078 10.010 0 215.173 10.010 0 221.058 20.020 1 224.124 10.010 0 227.698 10.010 0 228.072 10.010 0 238.822 10.010 0 238.855 20.020 1 239.069 10000.000 999 239.188 20.020 1 239.394 10.010 0 240.072 1421.421 141 241.074 30.030 2 255.062 80.080 7 256.069 60.060 5 257.079 2752.753 274 258.082 300.300 29 262.458 10.010 0 262.533 10.010 0 263.073 40.040 3 265.090 10.010 0 269.082 40.040 3 277.084 10.010 0 281.080 70.070 6 285.076 30.030 2 293.079 20.020 1 297.068 20.020 1 305.075 30.030 2 307.072 10.010 0 312.080 10.010 0 350.890 20.020 1 354.104 10.010 0 365.104 60.060 5 382.102 10.010 0 383.113 260.260 25 384.117 30.030 2 401.123 340.340 33 402.124 110.110 10 418.129 10.010 0 419.132 670.671 66 420.141 100.100 9 621.579 10.010 0 706.565 10.010 0 //