ACCESSION: MSBNK-EPA-ENTACT_AGILENT000002
RECORD_TITLE: gamma-Cyclodextrin; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-024r-0116404079-cace0c56ae4dc352c50d
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  85.028406 3.158998 31
  127.038971 5.937402 59
  163.0601 9.032431 90
  222.08866 1.409163 14
  265.019023 1.511442 15
  266.998287 1.348451 13
  271.075356 3.044189 30
  283.044844 1.453918 14
  289.085921 2.970513 29
  292.151655 2.006138 20
  299.076144 2.66078 26
  325.112923 77.929666 778
  325.185694 1.193298 11
  325.923565 1.071774 10
  326.120748 1.518871 15
  355.065973 3.444025 34
  356.067925 3.000067 29
  357.054621 1.810382 18
  371.106656 4.63166 46
  372.099225 5.427458 54
  429.091006 3.510659 35
  430.089448 5.969294 59
  487.165747 57.146346 570
  488.307367 1.027875 10
  503.32146 3.096304 30
  503.351972 1.070554 10
  511.002585 1.227027 12
  613.197441 4.396952 43
  649.21857 47.671024 476
  649.291341 1.53042 15
  650.214649 2.795392 27
  667.165747 2.248212 22
  716.288602 2.385885 23
  811.274903 89.159377 890
  811.353548 1.718933 17
  812.279219 9.937462 99
  812.549173 1.478189 14
  973.245573 2.590443 25
  973.324217 100 999
  973.44863 1.472814 14
  974.029212 1.087529 10
  974.144241 1.302941 13
  974.174754 1.172077 11
  974.289783 4.468776 44
  974.332042 13.22421 132
  974.949009 1.433803 14
  976.949403 1.169316 11
  999.99322 1.469111 14
//