MassBank Record: FIO00415



 Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00415
RECORD_TITLE: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (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$LINK: INCHIKEY BLUAFEHZUWYNDE-NNWCWBAJSA-N
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 0.1% formic acid in water (A) and methanol (B)
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 //