ACCESSION: MSBNK-Fiocruz-FIO00415
RECORD_TITLE: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB176_Artemisinin_pos_10eV_isCID-10eV_rep000004.txt

CH$NAME: Artemisinin
CH$COMPOUND_CLASS: Natural Product; Terpenoid (C15)
CH$FORMULA: C₁₅H₂₂O₅
CH$EXACT_MASS: 282.14672
CH$SMILES: O=C(O1)[C@H](C)[C@]([H])(C4)[C@](O2)([C@@]([H])3[C@H](C)C4)[C@]([H])1O[C@@](C)(CC3)O2
CH$IUPAC: InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
CH$LINK: CAS 63968-64-9
CH$LINK: CHEBI 223316
CH$LINK: KEGG C09538
CH$LINK: KNAPSACK C00003359
CH$LINK: NIKKAJI J86.051D
CH$LINK: PUBCHEM 11729
CH$LINK: INCHIKEY BLUAFEHZUWYNDE-NNWCWBAJSA-N
CH$LINK: COMPTOX DTXSID2040652

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 265.143700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0190000000-3391c971e951545100ee
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  121.101900 423.000000 12
  123.081400 540.000000 15
  125.097100 3330.000000 95
  131.086100 364.000000 10
  133.102500 384.000000 11
  145.102100 469.000000 13
  149.096900 988.000000 28
  151.112200 622.000000 18
  157.086700 1347.000000 38
  159.065700 1481.000000 42
  159.117500 1028.000000 29
  161.096400 436.000000 12
  163.112500 997.000000 28
  165.090900 549.000000 16
  167.106900 707.000000 20
  173.096500 2194.000000 62
  177.127700 2223.000000 63
  179.106800 928.000000 26
  181.122400 1338.000000 38
  187.112400 916.000000 26
  189.091300 1219.000000 35
  191.143000 3562.000000 101
  192.146200 385.000000 11
  195.102800 709.000000 20
  201.127600 4853.000000 138
  202.131200 737.000000 21
  203.142800 715.000000 20
  205.122600 5351.000000 152
  206.125900 784.000000 22
  207.101600 1277.000000 36
  209.153700 1969.000000 56
  219.138100 12429.000000 353
  220.141400 1471.000000 42
  221.153000 508.000000 14
  223.133000 5071.000000 144
  224.136500 779.000000 22
  229.122500 4219.000000 120
  230.125800 739.000000 21
  237.148800 8395.000000 239
  238.152400 1129.000000 32
  247.133100 23933.000000 680
  248.136300 2979.000000 85
  249.139800 416.000000 12
  265.143700 35144.000000 999
  266.146900 4971.000000 141
  267.150100 652.000000 19
  283.154300 16904.000000 481
  284.157800 2380.000000 68
//