MassBank Record: FIO00418



 Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_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 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 //