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MassBank Record: BML00678

Mangostin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: 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
//

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