MassBank Record: MSBNK-Washington_State_Univ-BML00686
ACCESSION: MSBNK-Washington_State_Univ-BML00686
RECORD_TITLE: Mangostin; LC-ESI-QTOF; MS2; CE 20 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 20 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$SPLASH: splash10-0a4i-0009400000-766493a9b0de25dca6a5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
170.4142 47 32
204.9685 22 15
216.5937 35 24
255.0303 22 15
307.1432 40 27
311.0892 32 22
318.0506 25 17
338.0893 26 18
339.0792 323 221
339.1381 20 14
340.1005 34 23
351.0846 547 375
351.1387 49 34
353.1009 30 21
364.1305 26 18
365.1031 300 206
366.1121 81 56
375.1326 43 29
377.1378 284 195
377.228 27 19
379.1226 53 36
387.1578 23 16
392.3915 25 17
393.1178 44 30
393.1419 49 34
394.1368 642 440
394.1909 30 21
395.1426 25 17
408.1557 29 20
409.164 1457 999
//