ACCESSION: MSBNK-Fiocruz-FIO01032
RECORD_TITLE: Isosilybin A; 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] CBA86_Isosilybin-A_neg_40eV.txt
CH$NAME: Isosilybin A
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C25H22O10
CH$EXACT_MASS: 482.12138
CH$SMILES: COc(c(O)5)cc(cc5)C(O1)C(CO)Oc(c2)c(ccc2C(O3)C(O)C(=O)c(c(O)4)c(cc(O)c4)3)1
CH$IUPAC: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)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/t20-,23+,24-,25-/m1/s1
CH$LINK: INCHIKEY
FDQAOULAVFHKBX-HKTJVKLFSA-N
AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$SPLASH: splash10-0fb9-0950000000-9706dc03a9e510f18081
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
121.029200 2354.000000 32
124.016500 3191.000000 43
125.024300 74122.000000 999
126.027800 4845.000000 65
134.037600 839.000000 11
136.017000 753.000000 10
137.024400 1135.000000 15
139.040400 1624.000000 22
145.029900 1564.000000 21
146.037600 3109.000000 42
147.009400 2754.000000 37
147.045500 3460.000000 47
149.024900 5926.000000 80
149.061300 1555.000000 21
151.004300 19808.000000 267
151.040700 748.000000 10
152.012100 50735.000000 684
153.018900 9387.000000 127
159.046000 2115.000000 29
161.025300 1234.000000 17
161.061500 2382.000000 32
162.032900 876.000000 12
163.004200 1130.000000 15
163.040600 2213.000000 30
164.011700 786.000000 11
164.048300 2789.000000 38
165.019900 1591.000000 21
171.045900 2490.000000 34
173.061300 860.000000 12
175.040900 1303.000000 18
177.020300 788.000000 11
177.056600 912.000000 12
178.999500 13666.000000 184
179.072300 6488.000000 87
180.007000 14731.000000 199
180.075700 776.000000 10
181.013600 2545.000000 34
183.046200 789.000000 11
185.061700 1645.000000 22
187.041000 6300.000000 85
188.048000 2059.000000 28
189.020400 1018.000000 14
189.056300 3238.000000 44
191.035900 4065.000000 55
192.042100 774.000000 10
193.051300 1059.000000 14
201.056600 3598.000000 48
202.063200 1070.000000 14
203.036200 796.000000 11
205.051500 1668.000000 22
211.041200 1836.000000 25
212.047400 1002.000000 14
213.056500 3406.000000 46
214.028300 766.000000 10
214.063500 1495.000000 20
215.035900 7437.000000 100
215.070900 988.000000 13
216.043100 4938.000000 67
217.015300 883.000000 12
217.050700 2864.000000 39
227.035900 2062.000000 28
228.043000 1180.000000 16
229.051600 12414.000000 167
230.057900 3983.000000 54
231.030600 1155.000000 16
231.066500 2714.000000 37
239.035700 1056.000000 14
240.043300 763.000000 10
243.030500 768.000000 10
245.046400 2449.000000 33
255.030600 4553.000000 61
255.066700 813.000000 11
256.037300 2387.000000 32
257.046100 10520.000000 142
258.053400 8059.000000 109
259.060400 3238.000000 44
271.025600 2511.000000 34
271.061300 862.000000 12
272.032500 1515.000000 20
273.041000 22929.000000 309
273.077000 872.000000 12
274.047400 8061.000000 109
275.053700 1853.000000 25
283.025300 6931.000000 93
284.032900 11233.000000 151
285.038500 2993.000000 40
289.072000 831.000000 11
301.035700 13549.000000 183
302.039200 2285.000000 31
423.107400 2373.000000 32
435.107200 5426.000000 73
436.110300 1635.000000 22
453.117500 6898.000000 93
454.121200 2230.000000 30
481.112700 2036.000000 27
//
