ACCESSION: MSBNK-Univ_Connecticut-CO000113
RECORD_TITLE: Cymarin; 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$NAME: Cymarin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0jb9-2928000000-f6525d8ad56523ab6149
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  59.049 148.842 15
  67.0543 296.418 30
  69.0338 4210.859 421
  85.066 225.035 22
  87.0457 214.91 21
  95.05 1944.058 194
  109.0633 217.314 22
  113.0604 10000 999
  119.0856 319.833 32
  121.1059 103.341 10
  125.0587 357.043 36
  127.0737 262.119 26
  131.0856 137.831 14
  133.1018 145.931 15
  135.0806 172.383 17
  137.0933 215.795 22
  143.0823 223.389 22
  145.0872 2303.506 230
  147.1186 194.532 19
  153.0541 2751.55 275
  155.0711 1131.502 113
  157.1009 263.384 26
  159.0816 207.442 21
  159.1187 154.031 15
  161.0934 141.628 14
  167.0744 171.371 17
  169.102 216.808 22
  171.1157 1059.866 106
  173.0979 107.986 11
  173.129 245.285 25
  175.1497 355.778 36
  179.1023 117.416 12
  181.0984 183.268 18
  183.115 227.946 23
  185.1363 473.991 47
  187.1489 1450.449 145
  189.1232 377.294 38
  195.1172 294.646 29
  197.1337 427.414 43
  199.1454 130.237 13
  201.0919 137.198 14
  201.1216 175.041 17
  201.137 122.073 12
  201.1602 183.901 18
  203.1037 104.151 10
  205.1181 114.125 11
  211.1115 107.012 11
  211.1451 328.06 33
  213.1271 121.466 12
  215.1381 215.036 21
  217.1198 280.471 28
  219.1326 111.505 11
  221.1323 178.712 18
  227.1351 139.603 14
  229.1203 131.249 13
  229.1595 122.946 12
  235.1381 228.705 23
  239.1758 139.223 14
  249.1632 126.693 13
  259.1471 125.693 13
  261.1586 229.844 23
  263.1777 586.888 59
  273.1549 118.124 12
  277.1895 747.121 75
  279.1711 104.265 10
  279.1988 208.201 21
  281.1751 116.213 12
  287.1725 445.893 45
  289.1883 175.168 17
  295.2104 420.959 42
  305.1917 1093.279 109
  307.2002 415.77 42
  315.1729 224.402 22
  321.1941 111.391 11
  323.2004 6749.779 674
  325.2134 626.883 63
  333.1868 1663.081 166
  339.1931 141.628 14
  341.2092 3105.936 310
  351.1958 5614.479 561
  359.218 989.495 99
  369.206 2281.99 228
//