ACCESSION: MSBNK-Fiocruz-FIO00419
RECORD_TITLE: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 105.070300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a7l-0900000000-01583256dc6d13c1315f
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  81.067600 265.000000 42
  91.053900 1348.000000 212
  92.057400 240.000000 38
  93.070100 1800.000000 284
  94.073500 201.000000 32
  95.085900 1326.000000 209
  97.064600 205.000000 32
  99.043500 204.000000 32
  103.054800 457.000000 72
  105.070300 6341.000000 999
  106.074000 560.000000 88
  107.086300 1822.000000 287
  108.057000 177.000000 28
  109.065100 1159.000000 183
  111.044600 1433.000000 226
  115.054400 1104.000000 174
  116.062100 465.000000 73
  117.070400 1704.000000 268
  118.076300 446.000000 70
  119.086000 2482.000000 391
  120.089100 249.000000 39
  121.065300 2261.000000 356
  122.071300 211.000000 33
  123.081100 1363.000000 215
  125.060200 209.000000 33
  128.062500 2320.000000 366
  129.070200 2239.000000 353
  130.077800 1162.000000 183
  131.086000 3307.000000 521
  132.089300 294.000000 46
  133.101900 2064.000000 325
  134.071000 280.000000 44
  135.080800 1321.000000 208
  136.085300 168.000000 26
  137.060200 511.000000 81
  141.070300 487.000000 77
  142.077600 453.000000 71
  143.085800 2407.000000 379
  144.092900 989.000000 156
  145.101000 1212.000000 191
  146.072600 843.000000 133
  147.080500 889.000000 140
  148.087300 241.000000 38
  149.096400 786.000000 124
  150.100300 153.000000 24
  151.076100 368.000000 58
  153.069300 582.000000 92
  154.078200 223.000000 35
  155.085600 419.000000 66
  156.092800 188.000000 30
  157.064400 300.000000 47
  158.073200 892.000000 141
  158.109100 290.000000 46
  159.080800 1045.000000 165
  160.084500 172.000000 27
  161.096200 1469.000000 231
  162.102000 216.000000 34
  163.076200 295.000000 46
  167.086100 195.000000 31
  168.092900 285.000000 45
  169.076600 150.000000 24
  171.080800 575.000000 91
  172.087800 441.000000 69
  173.096100 338.000000 53
  174.067000 212.000000 33
  175.112800 173.000000 27
  177.091800 221.000000 35
  179.106200 106.000000 17
  181.064200 179.000000 28
  185.095700 164.000000 26
  186.104400 136.000000 21
  189.091300 285.000000 45
  201.128200 102.000000 16
//