ACCESSION: MSBNK-Fiocruz-FIO01026
RECORD_TITLE: Isosilybin A; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_pos_30eV.txt
CH$NAME: Isosilybin A
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C25H22O10
CH$EXACT_MASS: 482.12132
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-0gvk-0941100000-1edd56def7fa8f0c4531
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
119.044700 1091.000000 20
121.024500 823.000000 15
123.040000 988.000000 18
124.047800 1000.000000 18
127.035600 656.000000 12
130.038000 1028.000000 19
131.046100 8737.000000 158
132.050300 1005.000000 18
133.025700 2316.000000 42
133.061900 1180.000000 21
135.041500 2292.000000 41
137.057400 14095.000000 255
138.060800 1195.000000 22
139.037000 1713.000000 31
147.042700 15981.000000 289
148.046200 1758.000000 32
149.021900 12880.000000 233
149.058200 3129.000000 56
150.025600 1282.000000 23
150.066000 2907.000000 52
151.037300 771.000000 14
151.073700 2715.000000 49
152.081500 1323.000000 24
153.017400 55327.000000 999
154.020700 4220.000000 76
155.022700 640.000000 12
159.043600 831.000000 15
161.023400 600.000000 11
161.059200 11998.000000 217
162.067100 26136.000000 472
163.073800 7507.000000 136
164.077400 839.000000 15
165.054500 2851.000000 51
167.033900 10779.000000 195
168.037300 1022.000000 18
175.039300 1161.000000 21
177.018400 3771.000000 68
177.054900 6903.000000 125
178.061300 1660.000000 30
179.034100 802.000000 14
179.070800 2882.000000 52
180.078400 5113.000000 92
181.013500 611.000000 11
181.083000 755.000000 14
187.039800 2633.000000 48
195.029800 27476.000000 496
196.033200 2460.000000 44
201.055800 2601.000000 47
203.034900 2117.000000 38
213.055800 2004.000000 36
215.035400 946.000000 17
223.076400 695.000000 13
227.035100 577.000000 10
229.050800 7136.000000 129
230.054400 1268.000000 23
231.066600 1536.000000 28
233.046800 802.000000 14
237.056800 625.000000 11
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240.076400 640.000000 12
241.051100 4346.000000 78
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279.066600 3504.000000 63
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359.089700 779.000000 14
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387.086100 4472.000000 81
388.089600 1152.000000 21
389.099700 603.000000 11
391.117600 6473.000000 117
392.120900 1678.000000 30
401.102600 588.000000 11
405.097200 669.000000 12
407.112100 4411.000000 80
408.114600 1216.000000 22
409.126100 1111.000000 20
415.080600 1471.000000 27
418.103400 1211.000000 22
419.112000 16380.000000 296
420.115100 4156.000000 75
421.117000 802.000000 14
433.091000 3212.000000 58
434.093600 829.000000 15
435.106200 4769.000000 86
436.111400 1978.000000 36
437.122000 4834.000000 87
438.125800 1092.000000 20
447.106800 2884.000000 52
448.109900 723.000000 13
465.116700 1525.000000 28
//
