ACCESSION: MSBNK-Univ_Connecticut-CO000107
RECORD_TITLE: Cromolyn; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-06r2-0090000000-14c9cd86f6f2c6066ed8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0328 118.978 12
  207.0285 5695.585 569
  217.05 116.112 12
  233.0434 492.177 49
  245.0434 10000 999
  263.0539 9024.012 901
  451.0655 2027.111 203
  469.0837 779.241 78
//