ACCESSION: MSBNK-Fiocruz-FIO01018
RECORD_TITLE: Silybin B; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV.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 50 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-0930000000-7e3846a42c65f5a48424
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
119.044200 3281.000000 46
121.023900 5860.000000 82
121.059800 1596.000000 22
122.030600 1262.000000 18
123.039400 1825.000000 26
124.047500 2422.000000 34
127.035100 733.000000 10
130.037900 5648.000000 79
131.045800 14342.000000 202
132.050900 1768.000000 25
133.025300 9765.000000 137
133.061700 1904.000000 27
134.031500 1417.000000 20
135.041000 4870.000000 68
136.046800 731.000000 10
137.057100 16299.000000 229
138.060900 1648.000000 23
139.036400 6917.000000 97
145.062700 1580.000000 22
146.034300 2908.000000 41
147.042400 22327.000000 314
148.047000 2492.000000 35
149.021900 37840.000000 532
149.058100 15109.000000 212
150.025500 3175.000000 45
150.065900 12914.000000 182
151.037100 1291.000000 18
151.072300 2503.000000 35
152.080500 850.000000 12
153.017200 71058.000000 999
153.067100 739.000000 10
154.020700 5317.000000 75
155.022100 725.000000 10
155.048500 1399.000000 20
155.084100 751.000000 11
157.063700 1742.000000 24
159.043400 6786.000000 95
160.048900 957.000000 13
161.022800 1406.000000 20
161.059200 9249.000000 130
162.066900 26097.000000 367
163.038400 1462.000000 21
163.071600 2861.000000 40
165.017400 763.000000 11
165.054600 1316.000000 19
165.069800 1656.000000 23
167.033700 12955.000000 182
167.085400 1549.000000 22
168.036800 1142.000000 16
169.065600 926.000000 13
171.029600 923.000000 13
171.043600 982.000000 14
173.059700 4639.000000 65
174.063900 735.000000 10
175.039300 887.000000 12
177.018500 1448.000000 20
177.055100 5502.000000 77
178.060300 788.000000 11
179.034600 849.000000 12
179.070500 727.000000 10
180.078400 871.000000 12
181.013800 947.000000 13
181.065000 1460.000000 21
183.044600 2212.000000 31
183.080600 1474.000000 21
184.050800 777.000000 11
185.060100 2429.000000 34
187.039900 2836.000000 40
189.055800 853.000000 12
193.065400 984.000000 14
194.072900 727.000000 10
195.029700 19480.000000 274
195.081500 3536.000000 50
196.033300 1875.000000 26
197.060900 2255.000000 32
199.040100 847.000000 12
199.075900 928.000000 13
201.055700 11280.000000 159
202.059400 1492.000000 21
203.035000 1284.000000 18
205.066300 1984.000000 28
207.081600 931.000000 13
209.060600 919.000000 13
210.068200 1179.000000 17
211.040200 1378.000000 19
211.076600 2344.000000 33
212.047800 978.000000 14
212.081900 809.000000 11
213.056000 14454.000000 203
214.060500 2300.000000 32
215.035600 977.000000 14
215.070900 802.000000 11
221.061200 1578.000000 22
222.068100 874.000000 12
223.076600 3896.000000 55
224.081900 1044.000000 15
225.056000 1865.000000 26
225.091900 893.000000 13
226.062500 947.000000 13
227.035200 778.000000 11
227.071600 1305.000000 18
229.051100 16890.000000 237
230.055100 2714.000000 38
231.066200 3846.000000 54
233.061400 1478.000000 21
234.067000 812.000000 11
235.076300 1141.000000 16
237.056300 1941.000000 27
238.063400 1400.000000 20
239.035500 1629.000000 23
239.071600 4378.000000 62
240.077600 1336.000000 19
241.051200 9784.000000 138
241.086100 776.000000 11
242.058200 6405.000000 90
243.063300 1168.000000 16
249.056100 781.000000 11
250.063800 967.000000 14
251.071700 7266.000000 102
252.076500 1879.000000 26
253.050800 1139.000000 16
253.087000 1368.000000 19
254.057700 723.000000 10
255.066800 4109.000000 58
255.102600 815.000000 11
256.070800 821.000000 12
257.045900 10028.000000 141
258.051600 2249.000000 32
261.056400 948.000000 13
263.071700 823.000000 12
267.067000 1697.000000 24
268.072900 1196.000000 17
269.045800 3117.000000 44
269.082000 935.000000 13
270.052200 1018.000000 14
271.062500 812.000000 11
271.097800 1404.000000 20
279.066600 1722.000000 24
281.082500 1008.000000 14
283.061600 1384.000000 19
283.098200 3427.000000 48
285.041300 1330.000000 19
285.077600 1566.000000 22
286.047900 788.000000 11
287.056000 836.000000 12
295.061200 1914.000000 27
297.040600 1307.000000 18
311.055800 1079.000000 15
313.086100 858.000000 12
331.096100 985.000000 14
341.081100 975.000000 14
345.077100 749.000000 11
347.091600 735.000000 10
359.091200 1751.000000 25
375.086400 799.000000 11
379.117400 4998.000000 70
380.121300 1196.000000 17
387.085900 1096.000000 15
391.117800 2349.000000 33
433.090700 1134.000000 16
//
