MassBank Record: FIO00416



 Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00416
RECORD_TITLE: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 219.137700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ldj-0960000000-ff3a9e18db5c8c53bcb4 PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 95.086600 635.000000 43 99.045400 607.000000 41 105.071000 1149.000000 78 107.086200 969.000000 66 109.065200 585.000000 40 111.081000 455.000000 31 113.059800 414.000000 28 119.086100 1778.000000 121 121.101900 2396.000000 163 123.081200 3472.000000 236 125.096900 973.000000 66 131.086100 1975.000000 134 133.101800 2887.000000 196 135.117400 1497.000000 102 137.097100 730.000000 50 139.076400 889.000000 60 141.055100 657.000000 45 143.085200 1013.000000 69 145.101500 3881.000000 263 146.105300 441.000000 30 147.081000 1416.000000 96 149.096500 4680.000000 318 150.099900 420.000000 28 151.112000 2479.000000 168 153.055100 354.000000 24 157.087800 707.000000 48 159.117200 5276.000000 358 160.120800 669.000000 45 161.096200 6331.000000 430 162.099300 666.000000 45 163.111900 4262.000000 289 164.115400 430.000000 29 165.090800 1717.000000 117 167.106500 1707.000000 116 169.086300 548.000000 37 171.080300 1162.000000 79 173.096100 5889.000000 400 174.100400 820.000000 56 175.111300 623.000000 42 177.127300 6198.000000 421 178.130500 591.000000 40 179.106400 3798.000000 258 180.110000 455.000000 31 181.122100 3590.000000 244 182.125500 468.000000 32 183.116300 1170.000000 79 185.131900 287.000000 19 187.111700 3160.000000 214 188.115400 377.000000 26 189.090900 6323.000000 429 190.094300 845.000000 57 191.142900 6545.000000 444 192.146100 905.000000 61 193.120600 245.000000 17 195.101400 2227.000000 151 196.105100 310.000000 21 201.127200 10023.000000 680 202.130600 1301.000000 88 203.142100 903.000000 61 205.122000 5948.000000 404 206.125800 765.000000 52 207.101400 5047.000000 342 208.104800 546.000000 37 209.153200 1558.000000 106 211.111600 1185.000000 80 219.137700 14723.000000 999 220.141100 1992.000000 135 221.149800 171.000000 12 223.132700 2183.000000 148 224.135600 280.000000 19 225.110800 210.000000 14 229.122000 4357.000000 296 230.125100 614.000000 42 235.133600 336.000000 23 237.148300 2866.000000 194 238.151500 388.000000 26 247.132600 8466.000000 574 248.135500 1063.000000 72 249.138000 186.000000 13 265.143000 5169.000000 351 266.146600 747.000000 51 283.154900 203.000000 14 //