ACCESSION: MSBNK-Univ_Connecticut-CO000112
RECORD_TITLE: Cymarin; 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$NAME: Cymarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₄₄O₉
CH$EXACT_MASS: 548.29853
CH$SMILES: C(OC(C([H])([H])1)([H])C(O[H])([H])C([H])(OC1(OC([H])(C([H])([H])2)C(C(O[H])(C([H])([H])6)C(C(C5(C6([H])[H])[H])([H])C([H])([H])C(C(C5(O[H])3)(C([H])([H])[H])C(C(=C([H])4)C(OC(=O)4)([H])[H])(C([H])([H])C3([H])[H])[H])([H])[H])(C([H])=O)C([H])([H])2)([H])[H])[H])C([H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3
CH$LINK: PUBCHEM CID:539061
CH$LINK: INCHIKEY XQCGNURMLWFQJR-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 549.30647
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0lkc-0209000000-e09d52eddf97e723f8d3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  69.0335 1106.814 111
  95.0501 428.115 43
  113.0602 3844.69 384
  145.0848 2670.964 267
  153.0546 520.872 52
  155.0707 983.425 98
  171.1158 152.855 15
  175.1471 176.427 18
  187.1492 472.99 47
  263.1721 140.7 14
  277.1935 220.565 22
  295.2067 141.928 14
  305.1881 297.729 30
  307.2009 190.546 19
  323.1997 5657.459 565
  325.2146 1030.08 103
  333.1824 732.351 73
  341.2105 6979.742 697
  351.1937 6151.013 614
  359.2209 6525.476 652
  369.2054 10000 999
  387.2171 1659.3 166
  405.2246 269.306 27
//