ACCESSION: MSBNK-Fiocruz-FIO00722
RECORD_TITLE: Isoschaftoside; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2014.10.02)
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] CBA22_Isoschaftoside_pos_50eV_1-4_01_1389.txt
CH$NAME: Isoschaftoside
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C26H28O14
CH$EXACT_MASS: 564.14791
CH$SMILES: Oc(c([C@H](O5)[C@@H]([C@H]([C@@H]([C@H]5CO)O)O)O)1)c([C@H](O4)[C@@H]([C@@H](O)[C@@H](O)C4)O)c(c(C2=O)c1OC(c(c3)ccc(O)c3)=C2)O
CH$IUPAC: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
CH$LINK: CHEMSPIDER
2341980
CH$LINK: INCHIKEY
OVMFOVNOXASTPA-VYUBKLCTSA-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 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 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/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 local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2
PK$SPLASH: splash10-004j-0019100000-1bab41f6c87d1446d28f
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
103.039700 291.000000 12
121.029100 1643.000000 66
219.028600 592.000000 24
243.029000 320.000000 13
245.045100 363.000000 15
255.028800 408.000000 16
271.059500 361.000000 15
273.039700 626.000000 25
281.081100 314.000000 13
283.060200 1458.000000 59
284.065500 353.000000 14
294.052200 2646.000000 107
295.060100 16573.000000 669
296.064000 3261.000000 132
297.070300 660.000000 27
305.081100 295.000000 12
307.060400 10510.000000 425
308.065700 3033.000000 123
309.075000 3165.000000 128
310.078700 634.000000 26
313.070900 2009.000000 81
314.074400 358.000000 14
317.080400 625.000000 25
319.060200 702.000000 28
320.067400 1248.000000 50
321.075800 6008.000000 243
322.080300 1582.000000 64
323.055700 1811.000000 73
324.058600 361.000000 15
325.070900 24732.000000 999
326.074400 4755.000000 192
327.076800 724.000000 29
329.080700 771.000000 31
331.061300 360.000000 15
333.076000 3028.000000 122
334.080800 1080.000000 44
335.091700 4850.000000 196
336.063000 1482.000000 60
337.071200 22258.000000 899
338.074500 4304.000000 174
339.084900 2409.000000 97
340.089500 551.000000 22
345.076100 2205.000000 89
346.080600 644.000000 26
347.091600 1640.000000 66
348.062300 529.000000 21
349.071200 16273.000000 657
350.074900 3707.000000 150
351.086200 7314.000000 295
352.090000 1506.000000 61
353.066100 810.000000 33
355.081900 5892.000000 238
356.084500 1190.000000 48
357.080600 297.000000 12
359.092100 494.000000 20
361.071000 9027.000000 365
362.075600 2490.000000 101
363.086600 9842.000000 398
364.090100 2208.000000 89
365.099800 1174.000000 47
366.105400 338.000000 14
367.081400 4056.000000 164
368.084700 841.000000 34
373.071300 4308.000000 174
374.075200 1176.000000 48
375.086300 2741.000000 111
376.090900 734.000000 30
377.066800 806.000000 33
378.072500 552.000000 22
379.081700 22702.000000 917
380.085000 4658.000000 188
381.092400 1230.000000 50
385.069800 359.000000 15
387.086500 1540.000000 62
388.090000 393.000000 16
389.102700 947.000000 38
390.071700 258.000000 10
391.081900 22076.000000 892
392.085100 4977.000000 201
393.092800 1463.000000 59
394.099200 302.000000 12
395.077200 317.000000 13
397.092100 929.000000 38
399.087700 511.000000 21
401.102900 1465.000000 59
402.105200 401.000000 16
403.081900 4033.000000 163
404.085300 1020.000000 41
405.096700 1643.000000 66
406.100600 388.000000 16
407.076900 330.000000 13
409.092500 9171.000000 370
410.096000 2221.000000 90
411.096700 455.000000 18
415.081600 3130.000000 126
416.085500 663.000000 27
417.096600 1432.000000 58
418.100300 335.000000 14
419.112500 942.000000 38
421.092600 3228.000000 130
422.095700 706.000000 29
423.105000 306.000000 12
427.101600 1664.000000 67
428.103500 445.000000 18
429.097500 1135.000000 46
430.100600 326.000000 13
433.092200 2855.000000 115
434.096000 818.000000 33
435.105000 409.000000 17
439.102800 1141.000000 46
445.092200 2518.000000 102
446.095700 662.000000 27
447.106700 642.000000 26
451.102700 580.000000 23
457.092700 1880.000000 76
458.095800 484.000000 20
463.102900 1577.000000 64
464.106100 464.000000 19
475.102700 1786.000000 72
476.106500 476.000000 19
481.113300 653.000000 26
493.113500 818.000000 33
494.117200 283.000000 11
511.123100 383.000000 15
//