ACCESSION: MSBNK-Univ_Connecticut-CO000110
RECORD_TITLE: Cromolyn; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-1970000000-3eb328adfc6464d47d0a
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  57.0335 372.229 37
  68.9972 787.955 79
  77.0387 438.938 44
  79.0547 267.461 27
  89.0389 613.969 61
  91.0548 298.62 30
  93.0331 144.354 14
  93.0691 140.025 14
  95.0487 220.201 22
  103.055 1324.132 132
  105.0343 195.483 20
  105.0705 232.539 23
  107.0501 529.904 53
  111.0453 336.679 34
  115.0545 655.793 66
  117.0339 165.182 17
  117.071 278.545 28
  119.0486 108.386 11
  121.0651 609.578 61
  127.0541 114.847 11
  131.05 836.052 84
  133.029 216.437 22
  134.0358 108.532 11
  135.0451 199.603 20
  137.0236 1141.363 114
  143.05 205.249 21
  145.0281 628.398 63
  145.0642 303.848 30
  147.0445 995.609 99
  149.0592 440.611 44
  155.0487 134.128 13
  158.0357 123.003 12
  161.0589 270.389 27
  163.0388 4803.43 480
  171.0445 488.708 49
  173.0596 339.607 34
  175.039 429.109 43
  178.0261 636.972 64
  179.034 844.417 84
  189.0549 102.614 10
  191.0331 134.755 13
  199.0384 155.04 15
  205.0506 439.356 44
  206.0206 2611.878 261
  207.0278 10000 999
  215.0336 218.528 22
  217.0486 538.687 54
  219.0277 532.413 53
  245.0433 407.779 41
//