ACCESSION: MSBNK-Fiocruz-FIO00423
RECORD_TITLE: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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$LINK: PUBCHEM
CID:5315263
CH$LINK: INCHIKEY
PJQLSMYMOKWUJG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80197326
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 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 A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 317.065700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014j-0029000000-cd7ecf683ac9e2989c0e
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
151.039000 1502.000000 22
183.028400 891.000000 13
217.049500 1643.000000 24
243.064900 787.000000 12
261.075400 777.000000 12
269.044500 983.000000 15
271.060000 6584.000000 98
272.063500 943.000000 14
274.047000 1147.000000 17
283.059900 5217.000000 78
284.066700 2485.000000 37
285.074700 2291.000000 34
289.070400 1775.000000 26
296.067700 948.000000 14
297.075500 2518.000000 37
299.055100 33555.000000 499
300.058800 4555.000000 68
301.065700 947.000000 14
302.042000 2758.000000 41
311.054900 10460.000000 156
312.060000 2486.000000 37
313.070200 3802.000000 57
314.078100 5871.000000 87
315.082100 1012.000000 15
316.057700 850.000000 13
317.065700 67147.000000 999
318.069000 8445.000000 126
319.070900 1257.000000 19
325.070700 4589.000000 68
326.074200 807.000000 12
327.049900 13794.000000 205
328.053900 2195.000000 33
329.064800 2001.000000 30
330.072600 1878.000000 28
331.080800 2329.000000 35
341.065700 5859.000000 87
342.073200 14727.000000 219
343.079000 4572.000000 68
344.052800 2564.000000 38
345.060500 19798.000000 295
346.063800 2882.000000 43
359.076300 36726.000000 546
360.081800 10718.000000 159
361.085000 1614.000000 24
375.107400 5320.000000 79
376.111100 1013.000000 15
//
