ACCESSION: MSBNK-EPA-ENTACT_AGILENT000003
RECORD_TITLE: gamma-Cyclodextrin; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: gamma-Cyclodextrin
CH$NAME: DTXSID5047033
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₈H₈₀O₄₀
CH$EXACT_MASS: 1296.422587444
CH$SMILES: OC1C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC9OC(CO)C(OC(OC2CO)C1O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
CH$IUPAC: InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2
CH$LINK: CAS 17465-86-0
CH$LINK: INCHIKEY GDSRMADSINPKSL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5287407

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 1297.4298638957
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004r-0109603032-8002031faf4093051007
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  85.028406 2.044831 20
  127.038971 5.441772 54
  145.049535 5.817222 58
  146.05736 1.242015 12
  163.0601 7.885749 78
  289.091794 3.689878 36
  325.112923 100.000001 999
  325.179821 1.579384 15
  325.216207 1.116148 11
  326.114875 4.556753 45
  342.021763 1.03729 10
  343.008458 1.906479 19
  345.008852 1.119913 11
  355.065973 2.516511 25
  372.099225 1.555704 15
  373.101177 2.338715 23
  430.089448 1.573211 15
  432.093352 1.927105 19
  445.122306 1.437514 14
  446.120748 1.581993 15
  448.124652 1.410569 14
  451.138744 1.277991 12
  487.165747 72.619536 725
  488.161825 2.216372 22
  505.10354 1.892925 18
  557.038577 2.997062 29
  577.122306 1.013628 10
  595.17513 1.025375 10
  649.21857 45.898659 458
  650.220522 5.776706 57
  757.249082 1.068915 10
  811.274903 35.916422 358
  812.273345 8.519381 85
  937.297214 1.607301 16
  973.324217 20.546381 205
  974.341425 4.539041 45
  979.480324 1.41073 14
//