MassBank Record: MSBNK-Washington_State_Univ-BML00678
ACCESSION: MSBNK-Washington_State_Univ-BML00678
RECORD_TITLE: Mangostin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.514
CH$NAME: Mangostin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H26O6
CH$EXACT_MASS: 410.172939
CH$SMILES: CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)OC)CC=C(C)C)O)C
CH$IUPAC: InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
CH$LINK: CAS
6147-11-1
CH$LINK: CHEMSPIDER
4444969
CH$LINK: PUBCHEM
CID:5281650
CH$LINK: INCHIKEY
GNRIZKKCNOBBMO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00210420
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.171
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 409
MS$FOCUSED_ION: PRECURSOR_M/Z 409.1656
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0002900000-9fe10fc927e3f564417b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
127.8954 27 12
150.6241 25 11
150.6425 21 9
184.4282 20 9
199.7269 31 13
220.9645 26 11
234.3473 25 11
235.4774 32 14
329.5349 32 14
339.082 116 50
340.0953 43 19
351.0865 81 35
354.0745 28 12
363.1238 34 15
364.1304 27 12
365.098 71 31
365.1285 23 10
371.2929 26 11
377.1514 22 10
393.1504 21 9
394.1446 60 26
408.1451 112 48
409.1666 2309 999
//