ACCESSION: MSBNK-Univ_Connecticut-CO000109
RECORD_TITLE: Cromolyn; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-0390000000-3f291eddb35619c6f657
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0332 285.035 28
  68.9971 186.926 19
  103.0545 329.831 33
  107.0497 127.862 13
  115.0554 164.031 16
  117.0704 115.142 12
  121.0652 424.4 42
  131.0499 385.577 39
  137.0228 187.922 19
  145.0656 171.884 17
  147.0441 603.473 60
  149.0585 429.488 43
  161.0584 137.153 14
  163.0388 1232.165 123
  171.0435 339.122 34
  173.0591 289.902 29
  175.0389 235.151 23
  179.0348 253.069 25
  189.0551 101.504 10
  199.0385 162.15 16
  201.0558 150.868 15
  205.0484 420.197 42
  206.0207 1002.433 100
  207.028 10000 999
  215.0336 141.688 14
  217.0485 958.854 96
  219.0281 356.708 36
  233.0426 207.942 21
  245.0431 1853.777 185
//