ACCESSION: MSBNK-EPA-ENTACT_AGILENT000001
RECORD_TITLE: gamma-Cyclodextrin; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-004i-0309100000-89f21d3ba637cc26002b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  81.033491 1.540077 15
  85.028406 8.355688 83
  109.028406 1.658892 16
  127.038971 3.065272 30
  145.049535 21.129127 211
  163.0601 19.29873 192
  253.070665 1.379539 13
  271.081229 2.374032 23
  281.050323 1.116196 11
  282.052275 1.577197 15
  289.091794 5.314487 53
  325.112923 100.000003 999
  326.114875 4.170692 41
  355.065973 1.368702 13
  371.097273 1.199511 11
  487.165747 12.509403 124
  488.173572 1.38975 13
  504.114481 1.303514 13
  649.21857 1.991489 19
//