ACCESSION: MSBNK-Fiocruz-FIO00416
RECORD_TITLE: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_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$LINK: INCHIKEY
BLUAFEHZUWYNDE-NNWCWBAJSA-N
CH$LINK: COMPTOX
DTXSID2040652
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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
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
//
