ACCESSION: MSBNK-Fiocruz-FIO00827
RECORD_TITLE: Isorhamnetin-3,7-di-O-glucoside; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2019.01.14
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA43_Isorhamnetin-3,7-di-O-glucoside_MS2_neg_30eV_1-8_01_1739.txt

CH$NAME: Isorhamnetin-3,7-di-O-glucoside
CH$COMPOUND_CLASS: Natural Product; Flavonol glycosides
CH$FORMULA: C₂₈H₃₂O₁₇
CH$EXACT_MASS: 640.16395
CH$SMILES: c(O)(c(OC)5)ccc(c5)C(O3)=C(O[C@H](O4)[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)C(c(c23)c(O)cc(c2)O[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)=O
CH$IUPAC: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
CH$LINK: INCHIKEY ZYYJHXKSQKLEBL-QDYVESOYSA-N
CH$LINK: COMPTOX DTXSID90415806

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 local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-002r-0001609000-1dd13b329f3593bd8851
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  315.051200 848.000000 139
  316.055000 135.000000 22
  476.096200 1239.000000 203
  477.104100 3857.000000 631
  478.107000 861.000000 141
  479.108100 186.000000 30
  519.114700 249.000000 41
  520.116700 104.000000 17
  639.157600 6102.000000 999
  640.160900 1945.000000 318
  641.162600 517.000000 85
//