MassBank Record: FIO00419



 Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_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 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 //