ACCESSION: MSBNK-Fiocruz-FIO00611
RECORD_TITLE: Eleutherin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2014.10.02)
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] CBA06_Eleutherin_pos_40eV_000003.txt
CH$NAME: Eleutherin
CH$COMPOUND_CLASS: Natural Product; Polyketide
CH$FORMULA: C16H16O4
CH$EXACT_MASS: 272.10486
CH$SMILES: COc(c3)c(c(=O)1)c(cc3)c(=O)c(C2)c([C@@H](C)O[C@@H](C)2)1
CH$IUPAC: InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
CH$LINK: CHEMSPIDER
9760
CH$LINK: KEGG
C10340
CH$LINK: INCHIKEY
IAJIIJBMBCZPSW-DTWKUNHWSA-N
CH$LINK: COMPTOX
DTXSID40197281
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_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2
PK$SPLASH: splash10-0909-0930000000-e0df1ce6ebc5ebfb97a1
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
105.033200 1395.000000 37
115.054300 2688.000000 72
117.069900 492.000000 13
121.028300 2525.000000 68
128.061900 3969.000000 106
129.069600 2749.000000 74
130.077100 1401.000000 37
131.048700 1132.000000 30
133.028600 849.000000 23
135.043900 3803.000000 102
140.062100 1945.000000 52
141.069800 7805.000000 209
142.076200 1844.000000 49
143.085100 2360.000000 63
144.056600 2677.000000 72
145.064200 2039.000000 55
149.023400 459.000000 12
151.053400 795.000000 21
152.061700 4204.000000 112
153.069700 6600.000000 177
154.075900 1557.000000 42
155.085200 2724.000000 73
156.057500 583.000000 16
157.064600 4467.000000 119
158.072500 37348.000000 999
159.077600 3845.000000 103
160.051600 500.000000 13
161.059300 1128.000000 30
163.038700 8125.000000 217
164.041700 647.000000 17
165.069600 3676.000000 98
166.075600 1127.000000 30
167.083500 425.000000 11
168.056700 16655.000000 445
169.064000 9051.000000 242
170.071800 4468.000000 120
171.043700 4957.000000 133
172.051400 4825.000000 129
173.095800 7921.000000 212
174.098900 1013.000000 27
179.058300 448.000000 12
180.055700 523.000000 14
181.064200 4947.000000 132
182.071600 4436.000000 119
183.079600 6809.000000 182
184.084800 1299.000000 35
185.059200 8957.000000 240
186.066900 22662.000000 606
187.074100 8164.000000 218
188.077200 1065.000000 28
189.054700 1376.000000 37
193.065000 671.000000 18
194.072000 940.000000 25
195.079400 892.000000 24
196.051400 8711.000000 233
197.059000 14633.000000 391
198.066100 7859.000000 210
199.038600 5399.000000 144
200.082500 1152.000000 31
201.090600 17266.000000 462
202.094100 1895.000000 51
209.059900 581.000000 16
210.067200 2768.000000 74
211.074800 11268.000000 301
212.080900 2664.000000 71
213.054200 12931.000000 346
214.061800 23792.000000 636
215.067500 4392.000000 117
216.075300 1235.000000 33
217.048900 1184.000000 32
222.065800 533.000000 14
223.074300 825.000000 22
225.054100 3176.000000 85
226.059100 580.000000 16
227.069200 920.000000 25
228.077300 2295.000000 61
229.084900 4233.000000 113
230.091000 813.000000 22
237.054300 643.000000 17
238.061300 792.000000 21
239.068800 609.000000 16
240.077400 1887.000000 50
241.048700 916.000000 25
243.065000 2291.000000 61
244.070100 415.000000 11
258.088600 1333.000000 36
//
