ACCESSION: MSBNK-IPB_Halle-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
//