MassBank Record: MSBNK-IPB_Halle-PB005501
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
//