MassBank Record: MSBNK-IPB_Halle-PB006161
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
//