ACCESSION: MSBNK-IPB_Halle-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
//