MassBank Record: FIO00424



 Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00424
RECORD_TITLE: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB178_Casticin_pos_50eV_CB000067.txt

CH$NAME: Casticin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C19H18O8 CH$EXACT_MASS: 374.10017 CH$SMILES: COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1 CH$IUPAC: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 CH$LINK: CAS 479-91-4 CH$LINK: CHEMSPIDER 4474632 CH$LINK: PUBCHEM 5315263
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 317.065600 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01ba-0097000000-3aea04e29566d8b04391 PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 136.015700 1101.000000 23 137.059800 967.000000 20 148.051800 674.000000 14 149.059700 918.000000 19 151.039100 4260.000000 88 153.018200 934.000000 19 161.059600 986.000000 20 163.038800 623.000000 13 175.038800 714.000000 15 177.054600 1126.000000 23 179.033400 662.000000 14 181.012900 579.000000 12 182.020700 896.000000 18 183.028500 1581.000000 33 185.059700 941.000000 19 189.054200 809.000000 17 197.059000 658.000000 14 200.046300 811.000000 17 201.054500 1836.000000 38 203.033600 1017.000000 21 211.039100 699.000000 14 212.046400 2122.000000 44 213.053400 1249.000000 26 215.069900 1367.000000 28 217.049300 4766.000000 98 218.054500 722.000000 15 225.054300 939.000000 19 226.061900 1645.000000 34 227.069000 854.000000 18 228.041600 2966.000000 61 229.048700 2252.000000 46 233.080200 618.000000 13 239.033700 641.000000 13 240.041300 1130.000000 23 241.049200 2791.000000 58 242.056400 1673.000000 35 243.064800 3072.000000 63 245.043900 769.000000 16 246.051900 1252.000000 26 253.049400 1303.000000 27 254.056600 1166.000000 24 255.064400 942.000000 19 256.036500 8984.000000 185 257.042900 3145.000000 65 258.049500 702.000000 14 259.023600 3744.000000 77 260.027000 553.000000 11 261.075500 3417.000000 71 269.044300 4567.000000 94 270.050700 1802.000000 37 271.060000 19765.000000 408 272.063400 2932.000000 60 273.039200 1079.000000 22 274.047000 12191.000000 252 275.050900 1752.000000 36 281.044200 937.000000 19 282.051600 879.000000 18 283.059900 9063.000000 187 284.031500 12088.000000 249 285.075000 3057.000000 63 286.046000 1192.000000 25 287.018800 1889.000000 39 288.061800 861.000000 18 289.070500 3767.000000 78 290.074000 509.000000 11 297.075500 3890.000000 80 298.046400 2320.000000 48 299.055000 30191.000000 623 300.058900 4772.000000 98 301.034300 1688.000000 35 302.042000 11910.000000 246 303.045500 1880.000000 39 311.054800 3438.000000 71 312.026500 4635.000000 96 313.070400 4405.000000 91 314.076200 1270.000000 26 315.049300 941.000000 19 316.057600 3259.000000 67 317.065600 48416.000000 999 318.068800 6616.000000 137 319.070500 1057.000000 22 325.070900 1429.000000 29 326.041800 1228.000000 25 327.049800 6201.000000 128 328.055000 1635.000000 34 329.065000 2032.000000 42 330.036800 2661.000000 55 331.080800 1244.000000 26 341.065600 2744.000000 57 342.072000 1162.000000 24 343.080300 1055.000000 22 344.052600 6479.000000 134 345.059800 6405.000000 132 346.063000 1005.000000 21 359.076100 10168.000000 210 360.080000 1949.000000 40 //