MassBank Record: MSBNK-Washington_State_Univ-BML00694
ACCESSION: MSBNK-Washington_State_Univ-BML00694
RECORD_TITLE: Mangostin; LC-ESI-QTOF; MS2; CE 40 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 40 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 351
MS$FOCUSED_ION: PRECURSOR_M/Z 409.1656
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0029000000-d78e22a7f1e06b5d68dc
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
121.0277 33 39
173.0624 23 27
191.6873 30 35
235.2655 21 25
255.0425 29 34
256.0374 84 98
267.0266 41 48
268.0343 35 41
271.0372 23 27
276.3881 27 32
282.0166 63 74
283.0225 109 127
283.0633 34 40
284.0327 54 63
291.0507 23 27
295.0216 85 99
296.0301 44 51
296.0453 39 46
298.0732 22 26
305.039 25 29
306.0493 63 74
307.0301 282 329
308.0293 64 75
310.7789 25 29
311.0963 301 351
311.166 24 28
318.2624 27 32
319.0642 31 36
321.0365 23 27
321.0641 36 42
324.0549 29 34
324.0779 25 29
331.0603 28 33
333.2949 23 27
337.0599 34 40
339.0887 418 488
339.1285 29 34
340.8808 28 33
344.405 24 28
351.0853 856 999
351.1386 62 72
351.1849 24 28
353.0983 22 26
361.1112 21 25
362.1108 43 50
375.1192 135 158
377.139 198 231
393.1402 54 63
//