ACCESSION: MSBNK-Univ_Connecticut-CO000108
RECORD_TITLE: Cromolyn; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Cromolyn
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₁₆O₁₁
CH$EXACT_MASS: 468.06926
CH$SMILES: [H]OC(=O)C(O4)=C([H])C(=O)c(c41)c(OC([H])([H])C([H])(O[H])C([H])([H])Oc(c([H])2)c(C(=O)3)c(OC(C(=O)O[H])=C([H])3)c([H])c([H])2)c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
CH$LINK: PUBCHEM CID:2882
CH$LINK: INCHIKEY IMZMKUWMOSJXDT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022860

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 469.07720
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4j-0090000000-28843e4d8ab22e289734
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0332 236.305 24
  121.0649 110.214 11
  131.0499 101.95 10
  147.0443 328.691 33
  149.0593 224.234 22
  163.0389 177.159 18
  171.0438 147.725 15
  173.0591 166.574 17
  175.0396 111.049 11
  205.0486 213.928 21
  206.0208 272.888 27
  207.0276 10000 999
  217.0479 878.737 88
  219.0268 233.798 23
  233.0438 511.885 51
  245.0427 6084.494 608
  263.0545 620.427 62
//