ACCESSION: MSBNK-Fiocruz-FIO01023
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_neg_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 NEGATIVE
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$SPLASH: splash10-0udi-0930000000-917e1ec2ca7aaec7edf0
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  121.029300 4808.000000 44
  122.036400 1457.000000 13
  124.016400 12582.000000 115
  125.024200 55692.000000 510
  126.027600 3903.000000 36
  134.037600 3767.000000 34
  135.045000 2366.000000 22
  136.016900 1691.000000 15
  137.024500 4279.000000 39
  139.040200 1733.000000 16
  143.050700 1214.000000 11
  145.030000 3361.000000 31
  146.037700 12187.000000 112
  147.009200 3283.000000 30
  147.044700 4640.000000 42
  148.016200 1401.000000 13
  149.025000 10103.000000 92
  149.061300 2986.000000 27
  150.031900 2457.000000 22
  151.004300 40643.000000 372
  151.040400 1740.000000 16
  152.012100 109174.000000 999
  153.017400 10513.000000 96
  159.045900 8334.000000 76
  160.051100 1101.000000 10
  161.025100 2143.000000 20
  161.061300 5631.000000 52
  162.032700 2122.000000 19
  163.004400 2111.000000 19
  163.040700 4436.000000 41
  164.012000 1737.000000 16
  164.048500 9533.000000 87
  165.019900 5310.000000 49
  165.054200 1124.000000 10
  169.014800 1542.000000 14
  171.045800 3374.000000 31
  172.052300 1126.000000 10
  173.025500 1717.000000 16
  173.061600 2062.000000 19
  174.033000 1735.000000 16
  175.040800 3437.000000 31
  177.020100 2141.000000 20
  177.056600 1725.000000 16
  178.999500 21333.000000 195
  179.072100 5442.000000 50
  180.006900 11116.000000 102
  181.012000 1336.000000 12
  183.046000 2490.000000 23
  185.061600 3393.000000 31
  187.041000 9506.000000 87
  188.047800 4178.000000 38
  189.020300 1490.000000 14
  189.056300 4221.000000 39
  191.035800 6950.000000 64
  192.041900 1970.000000 18
  193.051200 1680.000000 15
  199.040800 2407.000000 22
  201.056800 6148.000000 56
  202.062000 1180.000000 11
  203.035700 1452.000000 13
  205.051600 2504.000000 23
  211.041100 4924.000000 45
  212.047600 1992.000000 18
  213.056400 2692.000000 25
  214.027700 1488.000000 14
  214.063200 1200.000000 11
  215.035800 8898.000000 81
  216.042900 5096.000000 47
  217.051000 3581.000000 33
  227.036000 6733.000000 62
  228.041600 2159.000000 20
  229.051300 9014.000000 82
  230.058000 3103.000000 28
  231.030900 1167.000000 11
  231.066300 2492.000000 23
  233.045700 1170.000000 11
  239.035800 1709.000000 16
  240.042600 1451.000000 13
  241.050700 1568.000000 14
  243.030400 1488.000000 14
  245.046200 3309.000000 30
  255.030500 10756.000000 98
  256.037100 4770.000000 44
  257.045900 4154.000000 38
  258.053200 3062.000000 28
  259.060700 1476.000000 14
  273.040900 31518.000000 288
  274.044900 6010.000000 55
  283.025200 3686.000000 34
  284.032700 6708.000000 61
  285.039500 3128.000000 29
  301.035500 11734.000000 107
  302.039000 1960.000000 18
//