ACCESSION: MSBNK-Fiocruz-FIO00829
RECORD_TITLE: Isorhamnetin-3,7-di-O-glucoside; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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_50eV_1-8_01_1741.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 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 local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-0400-0009400000-842cebb9d270670a77e7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  299.020200 192.000000 37
  300.028100 156.000000 30
  313.035800 5165.000000 999
  314.041500 1124.000000 217
  315.051300 3209.000000 621
  316.054600 591.000000 114
  317.056500 100.000000 19
  357.061500 122.000000 24
  461.074000 607.000000 117
  461.143200 141.000000 27
  462.078200 124.000000 24
  476.096700 2786.000000 539
  477.102800 1386.000000 268
  478.105700 310.000000 60
//