ACCESSION: MSBNK-Fiocruz-FIO00418
RECORD_TITLE: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 133.101800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01x1-0900000000-5c3e44b5d52be3adbba2
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  91.054100 696.000000 128
  93.069600 1602.000000 294
  95.085500 1678.000000 308
  97.065300 360.000000 66
  105.070200 3221.000000 591
  106.074000 448.000000 82
  107.086100 2244.000000 412
  109.065400 1473.000000 270
  111.044800 1575.000000 289
  115.055300 381.000000 70
  116.062300 359.000000 66
  117.070400 1202.000000 220
  118.076000 247.000000 45
  119.086200 3946.000000 724
  120.090200 334.000000 61
  121.065300 2869.000000 526
  122.069800 332.000000 61
  123.081100 3223.000000 591
  125.060300 568.000000 104
  128.062100 1136.000000 208
  129.070400 1244.000000 228
  130.077700 811.000000 149
  131.086100 4929.000000 904
  132.089900 483.000000 89
  133.101800 5446.000000 999
  134.105300 509.000000 93
  135.080800 2507.000000 460
  136.085000 243.000000 45
  137.060000 703.000000 129
  139.111700 385.000000 71
  141.069700 389.000000 71
  142.077500 528.000000 97
  143.085800 3128.000000 574
  144.092900 1201.000000 220
  145.101400 3645.000000 669
  146.072900 858.000000 157
  147.080600 1399.000000 257
  148.087400 521.000000 96
  149.096400 2929.000000 537
  150.100000 363.000000 67
  151.111900 1357.000000 249
  153.070400 388.000000 71
  154.077800 214.000000 39
  155.085700 674.000000 124
  156.093600 243.000000 45
  157.101400 386.000000 71
  158.072800 968.000000 178
  159.116700 2171.000000 398
  160.120500 343.000000 63
  161.096300 5301.000000 972
  162.100600 698.000000 128
  163.111600 735.000000 135
  164.082500 242.000000 44
  165.090700 449.000000 82
  167.106600 340.000000 62
  168.093600 609.000000 112
  169.098900 233.000000 43
  171.080700 1169.000000 214
  172.087900 892.000000 164
  173.096000 1515.000000 278
  174.067700 331.000000 61
  175.111400 210.000000 39
  177.090700 884.000000 162
  178.095200 157.000000 29
  179.106700 449.000000 82
  183.116700 244.000000 45
  185.096400 112.000000 21
  186.104300 419.000000 77
  187.111100 314.000000 58
  189.091000 1099.000000 202
  190.096300 196.000000 36
  191.106700 341.000000 63
  193.101400 109.000000 20
  195.100900 122.000000 22
  196.087300 214.000000 39
  201.127200 520.000000 95
  202.130200 109.000000 20
  203.106900 115.000000 21
  204.112800 104.000000 19
  205.122900 161.000000 30
  207.102100 315.000000 58
  219.137500 204.000000 37
  229.121800 127.000000 23
  247.133700 142.000000 26
//