ACCESSION: MSBNK-Fiocruz-FIO01031
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_neg_30eV.txt
CH$NAME: Isosilybin A
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C25H22O10
CH$EXACT_MASS: 482.12137
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-0ugi-0751900000-10750a50ca679f4df209
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
121.029500 1102.000000 11
124.016500 1135.000000 11
125.024500 103311.000000 999
126.027900 6456.000000 62
139.040600 1379.000000 13
147.009500 2162.000000 21
147.045800 2511.000000 24
149.025200 2649.000000 26
151.004600 11896.000000 115
152.012400 24072.000000 233
153.019600 7156.000000 69
171.046100 2039.000000 20
178.999800 19281.000000 186
179.072600 5519.000000 53
180.007500 28239.000000 273
181.014400 6584.000000 64
185.062100 1046.000000 10
187.041300 3913.000000 38
189.057000 2002.000000 19
191.036200 1578.000000 15
201.056900 1618.000000 16
213.057100 5886.000000 57
214.063200 1898.000000 18
215.036400 10741.000000 104
216.042700 3724.000000 36
217.051200 2114.000000 20
229.051900 11638.000000 113
230.057700 2531.000000 24
231.067000 1986.000000 19
255.030800 2086.000000 20
255.067600 1283.000000 12
256.038000 1192.000000 12
257.046600 33351.000000 322
258.053100 14355.000000 139
259.060700 5030.000000 49
271.025400 2670.000000 26
271.062100 1091.000000 11
272.032600 1104.000000 11
273.041200 19560.000000 189
273.077500 2233.000000 22
274.048000 9773.000000 95
275.053400 2041.000000 20
283.025400 18450.000000 178
284.032600 15607.000000 151
285.038800 4015.000000 39
287.056400 1654.000000 16
289.072300 1835.000000 18
301.035700 26162.000000 253
302.040100 5744.000000 56
377.102000 2152.000000 21
395.112700 1822.000000 18
397.091800 1207.000000 12
407.111900 2614.000000 25
409.128400 1115.000000 11
419.112100 2257.000000 22
423.107100 6379.000000 62
424.109800 1814.000000 18
433.091500 1193.000000 12
435.107100 25364.000000 245
436.110300 6334.000000 61
437.121700 6222.000000 60
438.125600 1575.000000 15
445.091300 2528.000000 24
451.101800 2094.000000 20
453.117500 86163.000000 833
454.120700 24326.000000 235
455.123100 4451.000000 43
463.101400 10639.000000 103
464.104800 3097.000000 30
481.112200 73318.000000 709
482.115300 23512.000000 227
483.117600 3778.000000 37
//
