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MassBank Record: BML00686

Mangostin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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