ACCESSION: MSBNK-IPB_Halle-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
//