ACCESSION: MSBNK-Fiocruz-FIO01017
RECORD_TITLE: Silybin B; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2020.06.09
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA85_Silybin-B_pos_40eV.txt
CH$NAME: Silybin B
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C25H22O10
CH$EXACT_MASS: 482.12130
CH$SMILES: COc(c(O)5)cc(cc5)C(O1)C(CO)Oc(c4)c(cc(c4)C(O2)C(O)C(=O)c(c(O)3)c(cc(O)c3)2)1
CH$IUPAC: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
CH$LINK: KEGG
C07610
CH$LINK: INCHIKEY
SEBFKMXJBCUCAI-UHFFFAOYSA-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 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 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/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 centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-0f6t-0941000000-01c44346282821ffe864
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
119.045400 1916.000000 34
121.025100 2129.000000 37
121.061000 821.000000 14
123.040500 1246.000000 22
124.048400 1828.000000 32
127.035600 595.000000 10
130.038900 2645.000000 46
131.046600 14101.000000 247
132.050500 1350.000000 24
133.026100 5840.000000 102
133.062100 1186.000000 21
134.030600 621.000000 11
135.041900 3068.000000 54
137.057700 12250.000000 215
138.061700 1167.000000 20
139.037200 3586.000000 63
146.035100 823.000000 14
147.042900 11660.000000 204
148.047600 1235.000000 22
149.022300 25959.000000 455
149.058700 8516.000000 149
150.026000 2107.000000 37
150.066100 6600.000000 116
151.037900 1034.000000 18
151.073400 1972.000000 35
152.081400 1161.000000 20
153.017600 57031.000000 999
154.020600 4582.000000 80
159.043600 3960.000000 69
160.049300 617.000000 11
161.023200 1068.000000 19
161.059300 6881.000000 121
162.067200 23319.000000 408
163.039200 876.000000 15
163.073100 3752.000000 66
165.054500 2138.000000 37
167.033700 14591.000000 256
168.037000 1204.000000 21
171.030200 614.000000 11
173.059700 1057.000000 19
175.039800 874.000000 15
177.018400 1292.000000 23
177.054900 6920.000000 121
178.060700 1276.000000 22
179.034600 836.000000 15
179.069800 1257.000000 22
180.078500 2091.000000 37
181.013100 632.000000 11
183.080900 956.000000 17
185.059300 745.000000 13
187.039500 2048.000000 36
195.029500 21145.000000 370
195.081200 1360.000000 24
196.033000 1897.000000 33
197.060500 782.000000 14
201.055500 4917.000000 86
202.058800 748.000000 13
203.034900 1301.000000 23
205.065900 615.000000 11
209.060800 603.000000 11
211.076000 1565.000000 27
213.055700 7433.000000 130
214.059400 1016.000000 18
215.034600 995.000000 17
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221.060400 714.000000 13
223.076200 2060.000000 36
224.080400 585.000000 10
225.055700 1067.000000 19
225.092200 693.000000 12
227.035300 955.000000 17
227.071300 963.000000 17
229.050600 12492.000000 219
230.054800 2055.000000 36
231.065800 2609.000000 46
233.060900 711.000000 12
235.076400 664.000000 12
237.055600 1068.000000 19
238.062500 922.000000 16
239.035400 875.000000 15
239.071200 4093.000000 72
240.076400 1019.000000 18
241.050600 8724.000000 153
241.085400 615.000000 11
242.057000 4091.000000 72
243.062900 938.000000 16
243.102100 853.000000 15
250.063500 629.000000 11
251.071200 7848.000000 137
252.076400 2027.000000 36
253.051500 628.000000 11
253.086400 1607.000000 28
255.066100 3217.000000 56
255.103200 861.000000 15
256.070400 678.000000 12
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258.049600 2280.000000 40
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269.045500 2002.000000 35
269.081600 952.000000 17
270.051400 741.000000 13
270.088900 1186.000000 21
271.061500 880.000000 15
271.097300 4784.000000 84
272.100700 789.000000 14
279.065700 2567.000000 45
281.081800 1225.000000 21
283.061300 3617.000000 63
283.097600 8308.000000 146
284.064800 682.000000 12
284.100700 1344.000000 24
285.040300 2561.000000 45
285.076700 1951.000000 34
286.046500 608.000000 11
287.055500 1106.000000 19
295.060700 3645.000000 64
295.097800 839.000000 15
296.064200 872.000000 15
297.041100 763.000000 13
299.055900 856.000000 15
307.060600 706.000000 12
311.055800 2430.000000 43
313.073100 738.000000 13
315.050100 790.000000 14
323.055400 1136.000000 20
331.096100 772.000000 14
335.091700 594.000000 10
341.070000 905.000000 16
345.075300 612.000000 11
351.087900 1022.000000 18
359.091100 2212.000000 39
360.094800 760.000000 13
363.086600 1047.000000 18
369.075500 761.000000 13
379.117300 10097.000000 177
380.120500 2514.000000 44
387.085600 3436.000000 60
388.089800 811.000000 14
391.117500 5674.000000 99
392.120900 1551.000000 27
407.111900 2502.000000 44
408.115700 751.000000 13
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415.081500 887.000000 16
418.102300 898.000000 16
419.111600 2556.000000 45
420.113500 705.000000 12
433.090900 6859.000000 120
434.094000 1462.000000 26
435.103900 1791.000000 31
436.112000 858.000000 15
437.122300 2312.000000 40
447.107100 670.000000 12
//
