MassBank Record: FIO00417



 Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_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 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 //