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MassBank Record: BML00694

Mangostin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: 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
//

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