ACCESSION: MSBNK-Fiocruz-FIO00417
RECORD_TITLE: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 161.096200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01wb-0910000000-42c2b516c8462b3dd492
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  93.070200 1028.000000 113
  95.049400 1292.000000 142
  97.065100 468.000000 51
  99.044400 503.000000 55
  105.070700 2402.000000 264
  107.086000 1919.000000 211
  109.065500 1186.000000 130
  111.044900 1419.000000 156
  113.060000 314.000000 35
  117.070500 721.000000 79
  119.086200 3156.000000 347
  120.090200 345.000000 38
  121.101700 3287.000000 362
  123.081200 4083.000000 449
  124.084600 365.000000 40
  125.060400 686.000000 75
  131.085900 4533.000000 499
  132.089900 448.000000 49
  133.101700 5750.000000 633
  134.104800 567.000000 62
  135.080900 2794.000000 307
  136.085500 282.000000 31
  137.096400 990.000000 109
  139.112100 817.000000 90
  141.055600 282.000000 31
  143.086000 2514.000000 277
  144.091900 653.000000 72
  145.101500 5143.000000 566
  146.105500 578.000000 64
  147.080900 1859.000000 205
  148.087000 366.000000 40
  149.096400 5334.000000 587
  150.100100 535.000000 59
  151.111800 2457.000000 270
  152.114100 270.000000 30
  153.091200 312.000000 34
  155.085400 581.000000 64
  157.101700 698.000000 77
  158.108900 651.000000 72
  159.116900 4890.000000 538
  160.120600 687.000000 76
  161.096200 9080.000000 999
  162.099900 1071.000000 118
  163.111900 2726.000000 300
  164.115400 208.000000 23
  165.091500 1155.000000 127
  167.106800 1268.000000 140
  168.093400 629.000000 69
  169.100400 294.000000 32
  171.080700 1685.000000 185
  172.087200 700.000000 77
  173.095800 3565.000000 392
  174.101200 544.000000 60
  175.111300 494.000000 54
  177.127200 3539.000000 389
  178.131000 460.000000 51
  179.105900 1846.000000 203
  180.110200 193.000000 21
  181.121900 650.000000 72
  182.125300 142.000000 16
  183.116700 979.000000 108
  184.120000 174.000000 19
  185.096800 131.000000 14
  186.103800 518.000000 57
  187.111300 1256.000000 138
  188.115300 158.000000 17
  189.090800 3825.000000 421
  190.095200 413.000000 45
  191.143000 1763.000000 194
  192.111300 263.000000 29
  193.102500 169.000000 19
  195.101400 925.000000 102
  196.088400 363.000000 40
  201.126800 2836.000000 312
  202.130400 348.000000 38
  203.141600 190.000000 21
  204.113700 166.000000 18
  205.122000 1445.000000 159
  206.125700 141.000000 16
  207.101000 1721.000000 189
  208.105000 297.000000 33
  209.152600 187.000000 21
  211.111100 458.000000 50
  218.130600 114.000000 13
  219.137400 1813.000000 199
  220.141100 241.000000 27
  223.132100 254.000000 28
  229.121200 862.000000 95
  237.148200 155.000000 17
  247.131500 890.000000 98
  265.142300 495.000000 54
//